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

• ChemBase编号: 712391
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C15H24N4O2/c1-12-13(10-19(17-12)6-7-20)9-18-4-2-15(3-5-18)8-14(21)16-11-15/h10,20H,2-9,11H2,1H3,(H,16,21)
• InChIKey: GQEWVHJRFNPUCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.26401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8178196
• LogD (pH = 7.4): -2.0562494
• Log P: -0.99993056
• 摩尔折射率: 92.0523 cm^3
• 极化性: 30.98775 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.32
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4