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

• ChemBase编号: 563743
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(cc1)C)C(=O)N1CCC2(CN(C(=O)C(C2)c2ccccc2)C)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-23-15-21(14-17(19(23)26)16-6-4-3-5-7-16)9-12-25(13-10-21)20(27)18-8-11-24(2)22-18/h3-8,11,17H,9-10,12-15H2,1-2H3
• InChIKey: SARJPECDSUZONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1-methyl-1H-pyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(1-methylpyrazole-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): 1.6462808
• LogD (pH = 7.4): 1.6462822
• Log P: 1.6462822
• 摩尔折射率: 115.2928 cm^3
• 极化性: 39.50421 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: 0.01
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2