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

• ChemBase编号: 511332
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(CC(=O)N2CCC3(CN(CC3)C)CC2)c([nH]nc1C)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N4O/c1-12-14(13(2)18-17-12)10-15(21)20-8-5-16(6-9-20)4-7-19(3)11-16/h4-11H2,1-3H3,(H,17,18)
• InChIKey: MGNIQBAXNXZPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 15.111215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0983431
• LogD (pH = 7.4): -1.7769071
• Log P: 0.27839395
• 摩尔折射率: 85.3454 cm^3
• 极化性: 32.192535 Å^3
• 极化表面积: 52.23 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: 1.72
• LOG S: -2.78
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2