9-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 473910
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cn(nc1C)C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-20(15-25(3)23-17)21(27)26-11-9-22(10-12-26)13-19(14-24(2)16-22)18-7-5-4-6-8-18/h4-8,15,19H,9-14,16H2,1-3H3
• InChIKey: WVCHSZSKTHTPNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1826645
• LogD (pH = 7.4): 0.1989165
• Log P: 2.1656888
• 摩尔折射率: 120.5279 cm^3
• 极化性: 41.499603 Å^3
• 极化表面积: 41.37 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: 2.1
• LOG S: -3.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2