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

• ChemBase编号: 792248
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(n(nc(c1)c1ccccc1)c1ccccc1)C(=O)N1CCC2(N(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(N1C)CCN(CC2)C(=O)c1cc(nn1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-27-23(30)12-13-25(27)14-16-28(17-15-25)24(31)22-18-21(19-8-4-2-5-9-19)26-29(22)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3
• InChIKey: VTNJNVXUIKEOOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7145998
• LogD (pH = 7.4): 2.7146056
• Log P: 2.7146058
• 摩尔折射率: 120.4404 cm^3
• 极化性: 47.538284 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3