培哚普利

培哚普利 基本信息
CAS号 82834-16-0 分子式 C19H32N2O5
分子量 368.46800 精确质量 　368.23100
PSA 　95.94000 LogP 　2.26940
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
82834-16-0
3D弹球模型：
立即前往扯扯看
分子式：
C19H32N2O5
分子量：
368.46800
中文名称：
培哚普利
英文名称：
perindopril
中文别名：
培哚普利;
培垛普利;
1-[2-[[(1S)-(1-乙氧羰基)丁基]氨基]丙酰]-(2S,3aS,7aS)-八氢吲哚-2-羧酸;
[2S-[1-[R^^,(R^^)],2Α,3ΑΒ,7ΑΒ]]-1-[2-[[1-(乙氧羰基)丁基]氨基]-1-氧丙基]八氢-1H-吲哚-2-羧酸
英文别名：
perindopril;
Procaptan;
S-9490,McNA-2833;
McN-A-2833-109;
S-9490;
Perindopril;
MCNA-2833;
Coversyl;
S-9490-3
精确分子量/精确质量：
368.23100
极性分子表面积/PSA：
95.94000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
InChI:1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)

生产制备方法及用途展开↓

制备方法

化合物(I)和化合物(Ⅱ)进行缩合，然后水解即可得到培垛普利。化合物(Ⅰ)可由化合物(Ⅲ)出发，经酯化、还原、水解再酯化得到。化合物(Ⅱ)可由化合物(Ⅳ)和化合物(Ⅶ)进行还原氨解反应得到，收率52%。(可参见Lane C F．Synthesis，1975，135～146)化合物(Ⅱ)也可由化合物(Ⅷ)和化合物(Ⅸ)进行还原氨解反应得到，收率64.4%。 (可参见Yamada Sun-Ichi，et a1．Tetrahedron Lett，1976，13：997-1000)

合成制备方法

化合物(I)和化合物(Ⅱ)进行缩合，然后水解即可得到培垛普利。
化合物(Ⅰ)可由化合物(Ⅲ)出发，经酯化、还原、水解再酯化得到。
化合物(Ⅱ)可由化合物(Ⅳ)和化合物(Ⅶ)进行还原氨解反应得到，收率52%。(可参见Lane C F．Synthesis，1975，135～146)
化合物(Ⅱ)也可由化合物(Ⅷ)和化合物(Ⅸ)进行还原氨解反应得到，收率64.4%。 (可参见Yamada Sun-Ichi，et a1．Tetrahedron Lett，1976，13：997-1000)

用途简介

用于治疗高血压、充血性心力衰竭等病症。

用途

血管紧张素转化酶抑制剂，是前体药物，代谢为培垛普利拉而产生活性。口服后对ACE的抑制比其它ACE抑制剂起效慢。用于治疗高血压。

物化性质展开↓

外观与性状：
白色粉末
密度：
1.15 g/cm3
熔点：
100-101°C
沸点：
537.4ºC at 760 mmHg
闪点：
278.8ºC
其它信息：

1.性状：结晶。

2.熔点（ºC）：134。

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R20/21/22
安全说明：
S24/25
危险标志：
Xi

合成路线查看所有的合成路线

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    培哚普利

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    (2S,3AS,7AS)-1-[2-[乙氧基羰基-(S)-胺基]-(S)-丙酰基八氢吲哚-2-羧酸苄酯]

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    培哚普利

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NL5999400
CHEMICAL NAME :
11H-Indole-2-carboxylic acid, octahydro-1-(2-((1-ethoxycarbonyl)butyl)amino)-1-oxop ropyl)-, (2S-(1(R*(R*)),2-alpha,3a-beta,7a-beta))-
CAS REGISTRY NUMBER :
82834-16-0
LAST UPDATED :
199612
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C19-H32-N2-O5
MOLECULAR WEIGHT :
368.53

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
323 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2500 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1673,1994
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
679 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>1600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1679,1994 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
4102 mg/kg/78W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - interstitial nephritis Kidney, Ureter, Bladder - changes in bladder weight
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
365 mg/kg/52W-I
TOXIC EFFECTS :
Cardiac - changes in heart weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Biochemical - Metabolism (Intermediary) - lipids including transport
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1689,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
273 mg/kg/91D-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - other changes in urine composition Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
2184 mg/kg/26W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - interstitial nephritis Kidney, Ureter, Bladder - changes in bladder weight
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
4600 mg/kg/26W-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1711,1994 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
192 mg/kg
SEX/DURATION :
female 6-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1729,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
416 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1729,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1010 mg/kg
SEX/DURATION :
male 80 day(s) pre-mating female 2 week(s) pre-mating - 7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Fertility - other measures of fertility
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 22,1729,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
104 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Effects on Newborn - other neonatal measures or effects Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
CDREEA Cardiovascular Drug Reviews. (Raven Press, 1185 Avenue of the Americas, New York, NY 10036) V.6- 1988- Volume(issue)/page/year: 10,446,1992

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：96.17

2、  摩尔体积（cm3/mol）：320.3

3、  等张比容（90.2K）：829.3

4、  表面张力（dyne/cm）：44.9

5、  极化率（10-24cm3）：38.12

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积95.9

7.重原子数量:26

8.表面电荷:0

9.复杂度:524

10.同位素原子数量:0

11.确定原子立构中心数量:5

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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