8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 715164
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C15H24N4O/c1-12-13(9-16-18(12)3)10-19-6-4-15(5-7-19)8-14(20)17(2)11-15/h9H,4-8,10-11H2,1-3H3
• InChIKey: ONXPMIYPMSDEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-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): -2.8650723
• LogD (pH = 7.4): -1.1083356
• Log P: -0.017961359
• 摩尔折射率: 91.2149 cm^3
• 极化性: 30.351416 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2