1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase编号: 189339
• 分子式: C20H27ClN2O
• 平均质量: 346.89418
• 单一同位素质量: 346.18119117
• SMILES: c12[nH]c3c(c1CCNC2C1C(CC(=CC1)C)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1CC=C(CC1C)C.Cl
• InChI: InChI=1S/C20H26N2O.ClH/c1-12-4-6-15(13(2)10-12)19-20-16(8-9-21-19)17-11-14(23-3)5-7-18(17)22-20;/h4-5,7,11,13,15,19,21-22H,6,8-10H2,1-3H3;1H
• InChIKey: WDMPYKYFWNHTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC传统名: 1-(4,6-dimethylcyclohex-3-en-1-yl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

登记号

• PubChem SID: 164245249
• PubChem CID: 52993648

理论计算性质

• Acid pKa: 16.652077
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.60501844
• LogD (pH = 7.4): 1.7148732
• Log P: 3.775084
• 摩尔折射率: 95.4052 cm^3
• 极化性: 38.125893 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: 4 Isomers
• 分类: Derivatives & analogs of Natural Compounds