CAS 80-49-9|HOMATROPINE METHYL BROMIDE|3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide|3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8...

基本信息

化学结构

分子式

C₁₇H₂₄BrNO₃

分子量

370.28136

精确质量

369.09395563

电荷

InChI

InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1

InChIKey

FUFVKLQESJNNAN-UHFFFAOYSA-M

Canonic Smiles

OC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]

Isomeric Smiles

[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1

计算属性

JChem

LogD (pH = 7.4)

-2.57

LogD (pH = 5.5)

-2.57

Log P

-2.57

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

11.99

极化表面积

46.53

极化性

31.18

摩尔折射率

91.72

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

HOMATROPINE METHYL BROMIDETropinium methobromide mandelate8-Methylhomatropinium bromideMethylhomatropinum bromatumhomatropine methylbromideMethylhomatropine bromide3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelateOmatropina metilbromuro

IUPAC传统名

3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide methylhomatropine bromide

IUPAC标准名

3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide

国际非专利药品(INN)

homatropine methylbromidemetilbromuro de homatropinahomatropini methylbromidummethylbromure d'homatropine

名称和标识

数据登录号

CAS号

80-49-9

EC号

201-284-0