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

• ChemBase编号: 546000
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C20H26N4O/c1-15-10-16(2)19(24-7-3-6-22-24)17(11-15)13-23-8-4-20(5-9-23)12-18(25)21-14-20/h3,6-7,10-11H,4-5,8-9,12-14H2,1-2H3,(H,21,25)
• InChIKey: RAJRFZZCILXSGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.067565
• LogD (pH = 7.4): 0.38645092
• Log P: 2.2436025
• 摩尔折射率: 100.7092 cm^3
• 极化性: 38.787712 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3