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

• ChemBase编号: 728288
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1c(c3c(C)cccc3)cccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccccc1c1ccccc1C)C(=O)O
• InChI: InChI=1S/C23H24N2O4/c1-15-6-2-3-7-16(15)17-8-4-5-9-18(17)21(27)25-12-10-23(11-13-25)19(22(28)29)14-20(26)24-23/h2-9,19H,10-14H2,1H3,(H,24,26)(H,28,29)
• InChIKey: UYBADMCYUHFHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methylphenyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(2-methylphenyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2'-methylbiphenyl-2-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1004314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5779977
• LogD (pH = 7.4): -1.1073376
• Log P: 1.991333
• 摩尔折射率: 108.8036 cm^3
• 极化性: 42.704205 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: 0.87
• LOG S: -2.8
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3