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

• ChemBase编号: 663967
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)C1(CC1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-13-2-4-14(5-3-13)19(6-7-19)18(26)22-10-8-20(9-11-22)15(17(24)25)12-16(23)21-20/h2-5,15H,6-12H2,1H3,(H,21,23)(H,24,25)
• InChIKey: PUEGFLNRQRTNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1027045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45161718
• LogD (pH = 7.4): -2.1376913
• Log P: 0.95954776
• 摩尔折射率: 94.9921 cm^3
• 极化性: 36.809837 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.68
• LOG S: -2.38
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3