9-(2,2-dimethyl-1-phenylcyclopropanecarbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657843
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1)c1ccccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2(CC2(C)C)c2ccccc2)CCC1=O
• InChI: InChI=1S/C23H32N2O2/c1-4-24-17-22(11-10-19(24)26)12-14-25(15-13-22)20(27)23(16-21(23,2)3)18-8-6-5-7-9-18/h5-9H,4,10-17H2,1-3H3
• InChIKey: NSPZTGYCDWXTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,2-dimethyl-1-phenylcyclopropanecarbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,2-dimethyl-1-phenylcyclopropanecarbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,2-dimethyl-1-phenylcyclopropyl)carbonyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7150955
• LogD (pH = 7.4): 2.7150958
• Log P: 2.7150958
• 摩尔折射率: 107.1889 cm^3
• 极化性: 41.86348 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3