9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 452078
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-17-19(14-23-25(17)3)15-26-11-9-22(10-12-26)13-20(21(27)24(2)16-22)18-7-5-4-6-8-18/h4-8,14,20H,9-13,15-16H2,1-3H3
• InChIKey: PVJBRINLQBCXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-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): -0.82248026
• LogD (pH = 7.4): 0.9168183
• Log P: 2.1033976
• 摩尔折射率: 120.4854 cm^3
• 极化性: 41.78724 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: 1.98
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3