(2H3)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride

• ChemBase编号: 165161
• 分子式: C20H22ClN
• 平均质量: 311.84838
• 单一同位素质量: 311.14407739
• SMILES: C\1(=C/CCN(C)C)/c2c(C=Cc3c1cccc3)cccc2.Cl
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C.Cl
• 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

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride
• IUPAC传统名: (^2H₃)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride
• 别名: 3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-N-(methyl-d3)-1-propanamine Hydrochloride; Flexeril-d3; Flexiban-d3; Cyclobenzaprine-d3 Hydrochloride

登记号

• PubChem SID: 162259294
• PubChem CID: 45038745

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.1812798
• LogD (pH = 7.4): 2.2807164
• Log P: 4.6130133
• 摩尔折射率: 102.6238 cm^3
• 极化性: 35.348446 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: White Solid
• 熔点: 216-218°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C987752

Use as muscle relaxant (skeletal).

参考文献

• Cotton, M.L., et al.: Anal. Profiles Drug Subs., 17, 41 (1988)