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

• ChemBase编号: 850421
• 分子式: C17H19N3O6
• 平均质量: 361.34926
• 单一同位素质量: 361.12738534
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1ccc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C17H19N3O6/c21-13-9-12(15(24)25)17(19-13)5-7-20(8-6-17)16(26)18-11-3-1-10(2-4-11)14(22)23/h1-4,12H,5-9H2,(H,18,26)(H,19,21)(H,22,23)(H,24,25)
• InChIKey: VLSJSEPEDHONPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-carboxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(4-carboxyphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(4-carboxyphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6805916
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.4727633
• LogD (pH = 7.4): -6.7627306
• Log P: -0.45820627
• 摩尔折射率: 90.3437 cm^3
• 极化性: 33.8587 Å^3
• 极化表面积: 136.04 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: 4
• Log P: -0.47
• LOG S: -2.74
• 极化表面积: 136.04 Å^2
• 可自由旋转的化学键: 3