1-cyclopropyl-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 408159
• 分子式: C23H28F3N3O4
• 平均质量: 467.4813296
• 单一同位素质量: 467.20319105
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCOC)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3O4/c1-33-12-11-27-7-9-28(10-8-27)19(30)14-22(15-20(31)29(21(22)32)18-5-6-18)16-3-2-4-17(13-16)23(24,25)26/h2-4,13,18H,5-12,14-15H2,1H3
• InChIKey: AGGDSQKPDZBXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08331993
• LogD (pH = 7.4): 1.2412882
• Log P: 1.3713026
• 摩尔折射率: 114.5091 cm^3
• 极化性: 43.481514 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.62
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6