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

• ChemBase编号: 700874
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)CC(=O)N(C2)CC(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-15(2)11-22-14-19(10-18(22)25)4-6-21(7-5-19)12-17-13-23(8-9-24)20-16(17)3/h13,15,24H,4-12,14H2,1-3H3
• InChIKey: AGBRLXGPLYRUPF-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-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3065002
• LogD (pH = 7.4): -0.5393852
• Log P: 0.46804866
• 摩尔折射率: 110.6932 cm^3
• 极化性: 38.338215 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6