8-{[(4-chlorophenyl)methyl]carbamoyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 787788
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1ccc(Cl)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClN3O4/c18-12-3-1-11(2-4-12)10-19-16(25)21-7-5-17(6-8-21)13(15(23)24)9-14(22)20-17/h1-4,13H,5-10H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: KPYSGFGSKMFSCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.116821
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2025416
• LogD (pH = 7.4): -2.8931313
• Log P: 0.19516018
• 摩尔折射率: 90.9465 cm^3
• 极化性: 35.182995 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -2.17
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3