5-oxo-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentanoic acid

• ChemBase编号: 119982
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H18N2O3/c19-15(6-3-7-16(20)21)18-9-8-14-12(10-18)11-4-1-2-5-13(11)17-14/h1-2,4-5,17H,3,6-10H2,(H,20,21)
• InChIKey: NHLFZBCQEXARSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentanoic acid
• IUPAC传统名: 5-oxo-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentanoic acid
• 别名: 5-(3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-5-oxopentanoic acid

登记号

• PubChem SID: 162108161
• PubChem CID: 45490715

理论计算性质

• Acid pKa: 4.417767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1257011
• LogD (pH = 7.4): -1.6333272
• Log P: 1.2409185
• 摩尔折射率: 78.7502 cm^3
• 极化性: 31.244131 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 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