8-[3-(4-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 358496
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-13-2-4-14(5-3-13)6-7-17(23)21-10-8-19(9-11-21)15(18(24)25)12-16(22)20-19/h2-5,15H,6-12H2,1H3,(H,20,22)(H,24,25)
• InChIKey: FNPFANPTGVRWIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(4-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(4-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1923604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5570797
• LogD (pH = 7.4): -2.2698004
• Log P: 0.76884174
• 摩尔折射率: 92.3198 cm^3
• 极化性: 35.696125 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4