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

• ChemBase编号: 344971
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)12-15-4-6-16(7-5-15)19(25)23-10-8-21(9-11-23)17(20(26)27)13-18(24)22(21)3/h4-7,14,17H,8-13H2,1-3H3,(H,26,27)
• InChIKey: ASVBPIJAFAOSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[4-(2-methylpropyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[4-(2-methylpropyl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-isobutylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0241785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25765
• LogD (pH = 7.4): -1.4011022
• Log P: 1.7439401
• 摩尔折射率: 102.3147 cm^3
• 极化性: 39.153175 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.87
• LOG S: -3.51
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4