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: 166420
• 分子式: C19H20ClN
• 平均质量: 297.8218
• 单一同位素质量: 297.12842733
• SMILES: C\1(=C/CCNC)/c2c(C=Cc3c1cccc3)cccc2.Cl
• Canonical SMILES: CNCC/C=C/1\c2ccccc2C=Cc2c1cccc2.Cl
• InChI: InChI=1S/C19H19N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-13,20H,6,14H2,1H3;1H
• InChIKey: UZMPCPFDZYTEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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-1-propanamine Hydrochloride; 10,11-Didehydronortriptyline Hydrochloride; N 7068 Hydrochloride; Norproheptatriene Hydrochloride; Ro 4-6011; Desmethyl Cyclobenzaprine Hydrochloride

登记号

• CAS号: 438-59-5
• PubChem SID: 162260553
• PubChem CID: 9917

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.9959593
• LogD (pH = 7.4): 1.3821175
• Log P: 4.229965
• 摩尔折射率: 97.3291 cm^3
• 极化性: 33.501976 Å^3
• 极化表面积: 12.03 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: Methanol
• 外观: White Solid
• 熔点: 175-177°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D291560

Desmethyl Cyclobenzaprine is a metabolite of Cyclobenzaprine.

参考文献

• Wang, R.W., et al.: Drug Metab. Dispos., 24, 786 (1996)