8-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 341088
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)15-27-16-23(14-21(27)28)9-11-26(12-10-23)22(29)20-13-19(24-25(20)3)18-7-5-4-6-8-18/h4-8,13,17H,9-12,14-16H2,1-3H3
• InChIKey: YQEAEXKBGQWXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methyl-5-phenylpyrazole-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3364384
• LogD (pH = 7.4): 2.3364527
• Log P: 2.336453
• 摩尔折射率: 124.7802 cm^3
• 极化性: 44.536243 Å^3
• 极化表面积: 58.44 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: 1.48
• LOG S: -3.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4