8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 454957
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc(cc1)n1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-13-11-14(2)25(23-13)16-5-3-15(4-6-16)19(27)24-9-7-21(8-10-24)17(20(28)29)12-18(26)22-21/h3-6,11,17H,7-10,12H2,1-2H3,(H,22,26)(H,28,29)
• InChIKey: ZIBMFHVNPBFMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.970911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3418043
• LogD (pH = 7.4): -2.9564736
• Log P: -0.0964645
• 摩尔折射率: 106.7291 cm^3
• 极化性: 40.64105 Å^3
• 极化表面积: 104.53 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: -0.23
• LOG S: -3.2
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3