8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 684269
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)cn(nc1)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)10-21-12-17(8-15(21)22)4-6-20(7-5-17)16(23)14-9-18-19(3)11-14/h9,11,13H,4-8,10,12H2,1-3H3
• InChIKey: SKLGITFPBPUSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38336173
• LogD (pH = 7.4): 0.38337597
• Log P: 0.38337615
• 摩尔折射率: 100.1385 cm^3
• 极化性: 33.61123 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.19
• LOG S: -2.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3