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

• ChemBase编号: 196322
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c(C[C@H](N(C2C)C(=O)C)C(=O)OC)c2c([nH]1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3/t9?,14-/m0/s1
• InChIKey: QCHURQPSOGOOCH-RJSPSEDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252232
• PubChem CID: 16398756

理论计算性质

• Acid pKa: 15.286698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4525971
• LogD (pH = 7.4): 1.4525973
• Log P: 1.4525973
• 摩尔折射率: 78.1633 cm^3
• 极化性: 31.498184 Å^3
• 极化表面积: 62.4 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, 2 Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds