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

• ChemBase编号: 654085
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-22-14-20(13-18(22)25)8-10-24(11-9-20)19(26)17-12-16(21-23(17)2)15-6-4-3-5-7-15/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: JCXSBIZPFIBJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-(2-methyl-5-phenylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-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): 1.0921357
• LogD (pH = 7.4): 1.0921496
• Log P: 1.0921497
• 摩尔折射率: 111.036 cm^3
• 极化性: 39.008404 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2