8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 537164
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc3c(c(c1)C(=O)O)cccc3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc2ccccc2c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c23-16-10-13(18(26)27)19(21-16)5-7-22(8-6-19)15-9-12(17(24)25)11-3-1-2-4-14(11)20-15/h1-4,9,13H,5-8,10H2,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: HJETZZARIKFLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-(4-carboxy-2-oxo-1,8-diazaspiro[4.5]dec-8-yl)quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8919902
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6169119
• LogD (pH = 7.4): -4.981116
• Log P: 0.5479152
• 摩尔折射率: 95.674 cm^3
• 极化性: 37.291756 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3