7-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 736846
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(Cn3nccc3)cccc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-22-11-4-8-20(19(22)25)9-13-23(16-20)14-17-6-2-3-7-18(17)15-24-12-5-10-21-24/h2-3,5-7,10,12H,4,8-9,11,13-16H2,1H3
• InChIKey: HUIVHSPVOOONHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[2-(1H-pyrazol-1-ylmethyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4161121
• LogD (pH = 7.4): -0.33360815
• Log P: 2.018885
• 摩尔折射率: 110.7296 cm^3
• 极化性: 38.180393 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4