1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 657705
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)C(=O)c1ccccc1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-25-17-21(19-8-4-2-5-9-19)16-24(18-25)12-14-26(15-13-24)23(28)22(27)20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3
• InChIKey: NWDQALJJJAJWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione
• 别名: 2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45867717
• LogD (pH = 7.4): 2.1712925
• Log P: 3.4661174
• 摩尔折射率: 111.9745 cm^3
• 极化性: 43.28078 Å^3
• 极化表面积: 40.62 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: 3.2
• LOG S: -4.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3