8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 359119
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C20H22N4O4/c1-23-16(25)12-15(19(27)28)20(23)5-9-24(10-6-20)18(26)14-4-2-3-13(11-14)17-21-7-8-22-17/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: FKSWMQMKCKIYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.051049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3529261
• LogD (pH = 7.4): -2.42207
• Log P: -1.2935838
• 摩尔折射率: 111.5793 cm^3
• 极化性: 38.962704 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3