2-methyl-9-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 763720
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-23-15-21(9-8-19(23)26)10-12-25(13-11-21)20(27)17-14-18(24(2)22-17)16-6-4-3-5-7-16/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: SMNFCMGXTMLNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(1-methyl-5-phenylpyrazole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-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): 1.536717
• LogD (pH = 7.4): 1.5367185
• Log P: 1.5367185
• 摩尔折射率: 115.637 cm^3
• 极化性: 40.84621 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: 0.29
• LOG S: -3.43
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2