3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 314189
• 分子式: C21H23F3N2O3
• 平均质量: 408.4141296
• 单一同位素质量: 408.16607727
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C2CC(C1)CC2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O3/c1-2-25-17(27)10-20(19(25)29,14-4-3-5-15(9-14)21(22,23)24)11-18(28)26-12-13-6-7-16(26)8-13/h3-5,9,13,16H,2,6-8,10-12H2,1H3
• InChIKey: ZQODFUHLGKOHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.609661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.263975
• LogD (pH = 7.4): 2.2639751
• Log P: 2.2639751
• 摩尔折射率: 99.5051 cm^3
• 极化性: 37.563065 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -5.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3