2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 543241
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCC2(C1)CCCN(C2=O)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-6-16(2)18(11-15)19-17(12-22-23-19)13-25-10-8-21(14-25)7-4-9-24(3)20(21)26/h5-6,11-12H,4,7-10,13-14H2,1-3H3,(H,22,23)
• InChIKey: XJINKWANCAWTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.486646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18713118
• LogD (pH = 7.4): 0.9792766
• Log P: 3.230654
• 摩尔折射率: 105.7476 cm^3
• 极化性: 41.324986 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3