1-methyl-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 208269
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c(CC(N(C2C)C(=O)CC)C(=O)O)c2c([nH]1)cccc2
• Canonical SMILES: CCC(=O)N1C(Cc2c(C1C)[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H18N2O3/c1-3-14(19)18-9(2)15-11(8-13(18)16(20)21)10-6-4-5-7-12(10)17-15/h4-7,9,13,17H,3,8H2,1-2H3,(H,20,21)
• InChIKey: BDWJQIXBIXVUMM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264179
• PubChem CID: 3273531

理论计算性质

• Acid pKa: 4.1122117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60514146
• LogD (pH = 7.4): -1.0839863
• Log P: 2.007239
• 摩尔折射率: 78.0211 cm^3
• 极化性: 31.243778 Å^3
• 极化表面积: 73.4 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds