CAS 51-55-8|Atropine|(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate|l-atropine|莨菪碱|(1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate|A...

基本信息

化学结构

分子式

C₁₇H₂₃NO₃

分子量

289.36942

精确质量

289.1677936

电荷

InChI

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?

InChIKey

RKUNBYITZUJHSG-SPUOUPEWSA-N

Canonic Smiles

OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C

Isomeric Smiles

CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1

计算属性

JChem

LogD (pH = 7.4)

-0.41

LogD (pH = 5.5)

-1.78

Log P

1.57

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

9.39

极化表面积

49.77

极化性

31.66

摩尔折射率

80.82

LOG S

-1.61

数据来源

名称和标识

别名

Atropine莨菪碱(8-甲基-8-氮杂双环[3.2.1]辛-3-基) endo-(+/-)-α-(羟甲基)苯乙酸酯Atropine龙葵碱阿托品Tropine tropateHyoscyamineendo-(±)-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl esterdl-Hyoscyamine(+,-)-tropyl tropate(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropateatropinaAtropineAtropintropine tropatedl-tropyltropate(+-)-atropine(+-)-hyoscyamine8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoateatropine8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate

IUPAC标准名

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

IUPAC传统名

l-atropine (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate

商标名

Atropen

名称和标识

数据登录号

化合物性质

药理学性质

生物利用度

25%

排泄

50% excreted unchanged in urine

半衰期

2 hours

法定药品分级

Rx-only

代谢

50% hydrolysed to tropine and tropic acid

给药途径

Oral, IV, IM, rectal

妊娠期药物分类

C (US)

化合物信息

ID:125978