methyl 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 183068
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)OC)C
• Canonical SMILES: COC(=O)C1NC(C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3
• InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164238978
• PubChem CID: 593930

理论计算性质

• Acid pKa: 15.302471
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6511483
• LogD (pH = 7.4): 1.8396344
• Log P: 1.842655
• 摩尔折射率: 68.5974 cm^3
• 极化性: 28.147818 Å^3
• 极化表面积: 54.12 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

• 简要说明: Isomers (6:1)
• 分类: Derivatives & analogs of Natural Compounds