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

• ChemBase编号: 734513
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C15H22N4O2/c1-11-12(9-18(3)16-11)14(21)19-6-4-15(5-7-19)8-13(20)17(2)10-15/h9H,4-8,10H2,1-3H3
• InChIKey: ODRWTEHLRLOWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1,3-dimethylpyrazole-4-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.72970146
• LogD (pH = 7.4): -0.72955865
• Log P: -0.72955686
• 摩尔折射率: 90.9858 cm^3
• 极化性: 29.866026 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.98
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1