2-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 327038
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(c(n(nc1)C)C)C(N1C(=O)CCC2(C1)CCNCC2)C
• Canonical SMILES: O=C1CCC2(CN1C(c1cnn(c1C)C)C)CCNCC2
• InChI: InChI=1S/C16H26N4O/c1-12-14(10-18-19(12)3)13(2)20-11-16(5-4-15(20)21)6-8-17-9-7-16/h10,13,17H,4-9,11H2,1-3H3
• InChIKey: JIMDMQLMCIBVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7600965
• LogD (pH = 7.4): -2.0725007
• Log P: 0.4601344
• 摩尔折射率: 94.94 cm^3
• 极化性: 32.19089 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.53
• LOG S: -1.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2