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

• ChemBase编号: 188955
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: c12[nH]c3c(c1CCNC2C1CC(=C(CC1C)C)C)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)C1CC(=C(CC1C)C)C.Cl
• InChI: InChI=1S/C21H28N2O.ClH/c1-12-9-14(3)17(10-13(12)2)20-21-16(7-8-22-20)18-11-15(24-4)5-6-19(18)23-21;/h5-6,11,14,17,20,22-23H,7-10H2,1-4H3;1H
• InChIKey: KTLHBWBCTAKIIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244865
• PubChem CID: 52993632

理论计算性质

• Acid pKa: 16.652073
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8484422
• LogD (pH = 7.4): 1.9586134
• Log P: 4.0184455
• 摩尔折射率: 99.6872 cm^3
• 极化性: 39.972805 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