8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 601916
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C15H22N4O2/c1-11-8-12(18(3)16-11)14(21)19-6-4-15(5-7-19)9-13(20)17(2)10-15/h8H,4-7,9-10H2,1-3H3
• InChIKey: REPHJKUDWJFOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2,5-dimethylpyrazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1,3-dimethyl-1H-pyrazol-5-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): -0.80967635
• LogD (pH = 7.4): -0.80955726
• Log P: -0.8095557
• 摩尔折射率: 90.8633 cm^3
• 极化性: 29.867435 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: -1.38
• LOG S: -1.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1