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

• ChemBase编号: 766613
• 分子式: C24H24F3N3O5
• 平均质量: 491.4596696
• 单一同位素质量: 491.16680554
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(C(=O)c2occc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)C(=O)c1ccco1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O5/c1-2-30-20(32)15-23(22(30)34,16-5-3-6-17(13-16)24(25,26)27)14-19(31)28-8-10-29(11-9-28)21(33)18-7-4-12-35-18/h3-7,12-13H,2,8-11,14-15H2,1H3
• InChIKey: QAOFHPFLVKQAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.609667
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4508369
• LogD (pH = 7.4): 1.4508369
• Log P: 1.4508369
• 摩尔折射率: 118.3356 cm^3
• 极化性: 44.041763 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6
• 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: -5.24
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4