methyl (3S)-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 119974
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC(c2ccc(c(c2)OC)OC)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O4/c1-25-17-9-8-12(10-18(17)26-2)19-20-14(11-16(23-19)21(24)27-3)13-6-4-5-7-15(13)22-20/h4-10,16,19,22-23H,11H2,1-3H3/t16-,19?/m0/s1
• InChIKey: NUBFFNNCFFBKKI-UCFFOFKASA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-1-(3,4-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• 别名: (3S)-methyl 1-(3,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 162108047
• PubChem CID: 16394650

理论计算性质

• Acid pKa: 15.185053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8623986
• LogD (pH = 7.4): 2.8945518
• Log P: 2.8949776
• 摩尔折射率: 101.3878 cm^3
• 极化性: 40.922398 Å^3
• 极化表面积: 72.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds