(1S)-6,7-dimethoxy-1-methyl-2-[(1-phenylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase编号: 191516
• 分子式: C24H32ClNO2
• 平均质量: 401.96938
• 单一同位素质量: 401.21215695
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC1(c2ccccc2)CCCC1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1(CCCC1)c1ccccc1.Cl
• InChI: InChI=1S/C24H31NO2.ClH/c1-18-21-16-23(27-3)22(26-2)15-19(21)11-14-25(18)17-24(12-7-8-13-24)20-9-5-4-6-10-20;/h4-6,9-10,15-16,18H,7-8,11-14,17H2,1-3H3;1H/t18-;/m0./s1
• InChIKey: JDMYCUGOIRWHPH-FERBBOLQSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-6,7-dimethoxy-1-methyl-2-[(1-phenylcyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC传统名: (1S)-6,7-dimethoxy-1-methyl-2-[(1-phenylcyclopentyl)methyl]-3,4-dihydro-1H-isoquinoline hydrochloride

登记号

• PubChem SID: 164247426
• PubChem CID: 52993719

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9105068
• LogD (pH = 7.4): 3.3361797
• Log P: 5.237283
• 摩尔折射率: 110.8926 cm^3
• 极化性: 43.3146 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds