CAS号：

96036-02-1

分子式：

C32H35N5O11S

分子量：

697.71200

中文名称：

保护美罗培南

英文名称：

(4-nitrophenyl)methyl 3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

中文别名：

保护美罗培南;
保护的美罗培南;
(4R,5S,6S)-3-[[(3S,5S)-5-[(二甲基氨基)甲酰基-1-[[(4-硝基苄基)氧]羰基]-3-吡咯烷基]硫]-6-[(1R)-1-羟乙基]-4-甲基-7-氧代-1-氮杂双环[3.2.0]庚-2-烯-2-羧酸 4-硝基苄基酯

英文别名：

(4-nitrophenyl)methyl 3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;
(4R,5S,6S)-p-nitrobenzyl 3-<(3S,5S)-(5-dimethylaminocarbonyl-1-p-nitrobenzyloxycarbonyl)pyrrolidin-3-yl>-6-<(1R)-1-hydroxyethyl>-4-methyl-7-oxo-1-azabicyclo<3.2.0>hept-2-ene-2-carboxylate;
p-nitrobenzyl (4R,5S,6S)-3-<(3S,5S)-5-dimethylaminocarbonyl-1-(p-nitrobenzyloxycarbonyl)pyrrolidin-3-ylthio>-6-<(1R)-1-hydroxyethyl>-4-methyl-7-oxo-1-azabicyclo<3.2.0>hept-2-en-2-carboxylate;
4-nitrobenzyl (4R,5S,6S)-3-(((3S,5S)-5-[(dimethylamino)carbonyl]-1-[(4-nitrophenoxy)carbonxyl]pyrrolidin-3-yl)thio)-6-[(1R)-1-hydorxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;
p-nitrobenzyl (4R,5S,6S)-3-[[(3S,5S)-1-(p-nitrobenzyloxycarbonyl)-5-(dimethylaminocarbonyl)-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;
3-[[5-[dimethylamino(oxo)methyl]-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (4-nitrophenyl)methyl ester;
4-nitrobenzyl (4R,5S,6S)-3-[[(3S,5S)-5-[(dimethylamino)carbonyl]-1-[[(4-nitrobenzyl)oxy]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;
(4-nitrophenyl)methyl 3-[5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;
(4R,5S,6S)-(p-nitrobenzyl) 3-[[(3S,5S)-1-(p-nitrobenzyloxycarbonyl)-5-(dimethylaminocarbonyl)-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

精确分子量/精确质量：

697.20500

极性分子表面积/PSA：

233.63000

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=1/C32H35N5O11S/c1-17-26-25(18(2)38)30(40)35(26)27(31(41)47-15-19-5-9-21(10-6-19)36(43)44)28(17)49-23-13-24(29(39)33(3)4)34(14-23)32(42)48-16-20-7-11-22(12-8-20)37(45)46/h5-12,17-18,23-26,38H,13-16H2,1-4H3/t17-,18-,23?,24+,25-,26-/m1/s1

密度：

1.49g/cm3

熔点：

150-153ºC (dec.)

沸点：

900.3ºC at 760 mmHg

闪点：

498.3ºC

折射率：

1.672

计算化学数据

1.疏水参数计算参考值（XlogP）:3.7

2.氢键供体数量:1

3.氢键受体数量:12

4.可旋转化学键数量:11

5.互变异构体数量:2

6.拓扑分子极性表面积:234

7.重原子数量:49

8.表面电荷:0

9.复杂度:1350

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:6

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

• 

  96034-64-9

  美罗配南侧链

• 

  5949-29-1

  柠檬酸,一水

• 

  96034-61-6

  N/A

• 

  104873-15-6

  4-nitrobenzyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]-heptane-2-carboxylate

• 

  158168-60-6

  N/A

• 

  96036-03-2

  美罗培南