2-methyl-8-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 669266
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1([nH]nc(c1)C)CN1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H24N4/c1-12-9-13(16-15-12)10-18-7-4-14(5-8-18)3-6-17(2)11-14/h9H,3-8,10-11H2,1-2H3,(H,15,16)
• InChIKey: QFUPWYQENRANJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[(5-methyl-2H-pyrazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.609182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.127934
• LogD (pH = 7.4): -2.2659166
• Log P: 0.6620727
• 摩尔折射率: 75.6927 cm^3
• 极化性: 28.91009 Å^3
• 极化表面积: 35.16 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: 1.0
• LOG S: -0.85
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2