1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase编号: 308445
• 分子式: C11H13NO3
• 平均质量: 207.22582
• 单一同位素质量: 207.08954328
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C11H13NO3/c1-12-9-5-3-2-4-7(9)6-8(10(12)13)11(14)15/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: WYPVZWSIJLPQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
• 别名: 1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylic acid

登记号

• CAS号: 88347-36-8
• MDL号: MFCD12030939

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.55462766
• LogD (pH = 7.4): -2.2658298
• Log P: 0.7765802
• 摩尔折射率: 56.4402 cm^3
• 极化性: 20.80953 Å^3
• 极化表面积: 57.61 Å^2