N-(3,5-dimethylphenyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 482954
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)Nc3cc(cc(c3)C)C)CC2)n(ncc1)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccnn1C)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-15(2)12-16(11-14)23-19(26)17-13-21(17)5-8-25(9-6-21)20(27)18-4-7-22-24(18)3/h4,7,10-12,17H,5-6,8-9,13H2,1-3H3,(H,23,26)
• InChIKey: WUJFWAQEYZCMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-(2-methylpyrazole-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2766802
• LogD (pH = 7.4): 2.2766948
• Log P: 2.276695
• 摩尔折射率: 117.6738 cm^3
• 极化性: 39.340134 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.57
• LOG S: -6.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3