CAS 6202-23-9|dimethyl({3-[(2Z)-tricyclo[9.4.0.0<sup>3</sup>,<sup>8</sup>]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride|Cyclobenzaprine hydrochloride|dimethyl({3-[(2Z)-...

基本信息

化学结构

分子式

C₂₀H₂₂ClN

分子量

311.84838

精确质量

311.14407739

电荷

InChI

InChI=1S/C20H21N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-14H,7,15H2,1-2H3;1H

InChIKey

VXEAYBOGHINOKW-UHFFFAOYSA-N

Canonic Smiles

CN(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C.Cl

Isomeric Smiles

CN(C)CC/C=C/1\c2ccccc2C=Cc2c1cccc2.Cl

计算属性

JChem

LogD (pH = 7.4)

2.28

LogD (pH = 5.5)

1.18

Log P

4.61

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

9.76

极化表面积

3.24

极化性

33.11

摩尔折射率

102.62

LOG S

-4.38

数据来源

名称和标识

IUPAC标准名

dimethyl({3-[(2Z)-tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride dimethyl({3-[(2Z)-tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride dimethyl(3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine hydrochloride

别名

Cyclobenzaprine hydrochloride5-(3-Dimethylaminopropylidene)dibenzo[a,e]cycloheptatriene hydrochloride3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine HydrochlorideCyclobenzaprine HydrochlorideFlexibanFlexerilN,N-dimethyl-5H-dibenzo(a,d)cycloheptene-Delta(5,gamma)-propylamine hydrochloridecyclobenzaprine HClcyclobenzaprine hydrochloride

IUPAC传统名

dimethyl({3-[(2Z)-tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride dimethyl({3-[(2Z)-tricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl})amine hydrochloride dimethyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine hydrochloride

API名称

Cyclobenzaprine hydrochloride

名称和标识

数据登录号

CAS号

6202-23-9

PubChem SID

2427831516222792896079583

EC号

228-264-4

MDL号

MFCD00079039