2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 771713
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(n3nccc3)cc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C21H28N4O/c1-16-12-17(2)18(19(13-16)25-10-5-8-22-25)14-24-11-7-21(15-24)6-4-9-23(3)20(21)26/h5,8,10,12-13H,4,6-7,9,11,14-15H2,1-3H3
• InChIKey: JDPNDVMMFGMSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-7-methyl-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): -0.48899496
• LogD (pH = 7.4): 0.34117198
• Log P: 2.979213
• 摩尔折射率: 105.6577 cm^3
• 极化性: 40.634064 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3