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

• ChemBase编号: 498007
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C2CC(C1)CC2)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N1CC2CC1CC2)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c23-22(24,25)15-3-1-2-14(9-15)21(11-19(29)27(20(21)30)16-6-7-16)10-18(28)26-12-13-4-5-17(26)8-13/h1-3,9,13,16-17H,4-8,10-12H2
• InChIKey: HEVKKXHXTPSTBB-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-cyclopropyl-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-cyclopropyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3727314
• LogD (pH = 7.4): 2.3727317
• Log P: 2.3727317
• 摩尔折射率: 101.9677 cm^3
• 极化性: 38.67846 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: 2.27
• LOG S: -5.5
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4