2-ethyl-9-(1-methyl-1H-pyrazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614311
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C(C3)c3ccccc3)CC)CC2)cn(nc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnn(c2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-3-25-16-22(13-19(21(25)28)17-7-5-4-6-8-17)9-11-26(12-10-22)20(27)18-14-23-24(2)15-18/h4-8,14-15,19H,3,9-13,16H2,1-2H3
• InChIKey: FAVHVERYSMUFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(1-methyl-1H-pyrazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(1-methylpyrazole-4-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.617226
• LogD (pH = 7.4): 1.6172397
• Log P: 1.6172398
• 摩尔折射率: 120.4134 cm^3
• 极化性: 41.33952 Å^3
• 极化表面积: 58.44 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: 1.16
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3