1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethanone|1-[(1R...

基本信息

化学结构

分子式

C₃₅H₄₉Cl₂N₃O₅

分子量

662.68666

精确质量

661.30492704

电荷

InChI

InChI=1S/C35H49Cl2N3O5/c1-6-23-21-39-11-7-24-17-31(42-2)33(44-4)19-27(24)29(39)15-26(23)16-30-28-20-34(45-5)32(43-3)18-25(28)8-12-40(30)35(41)22-38(13-9-36)14-10-37/h17-20,23,26,29-30H,6-16,21-22H2,1-5H3/t23-,26-,29-,30+/m0/s1

InChIKey

VFBRDXSMQKKJLN-MYMNFAFYSA-N

Canonic Smiles

ClCCN(CC(=O)N1CCc2c([C@H]1C[C@@H]1C[C@@H]3N(C[C@@H]1CC)CCc1c3cc(OC)c(c1)OC)cc(c(c2)OC)OC)CCCl

Isomeric Smiles

N1([C@@H](c2cc(c(cc2CC1)OC)OC)C[C@@H]1C[C@H]2c3c(cc(c(c3)OC)OC)CCN2C[C@@H]1CC)C(=O)CN(CCCl)CCCl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.770865

LogD (pH = 7.4)

4.600237

Log P

5.3186774

摩尔折射率

181.4322

极化性

70.62547

极化表面积

63.71

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC传统名

1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethanone

IUPAC标准名

1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethan-1-one

别名

2-[di(2-chloroethyl)amino]-1-{1-[(3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexa hydro-2H-pyrido[2,1-a]isoquinolin-2-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrah ydroisoquinolin-2-yl}ethan-1-one

名称和标识

数据登录号

PubChem SID

162069126

PubChem CID

71299459

MDL号

MFCD00830390

数据登录号

化合物性质

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