1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 319580
• 分子式: C20H22F3N3O4
• 平均质量: 425.4015896
• 单一同位素质量: 425.15624086
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCC(=O)NCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCNC(=O)CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O4/c1-2-26-17(29)12-19(18(26)30,13-4-3-5-14(10-13)20(21,22)23)11-16(28)25-8-6-15(27)24-7-9-25/h3-5,10H,2,6-9,11-12H2,1H3,(H,24,27)
• InChIKey: SKBOBTTVRSTVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 13.957048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42260638
• LogD (pH = 7.4): 0.42260635
• Log P: 0.42260647
• 摩尔折射率: 100.4868 cm^3
• 极化性: 37.780178 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.36
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3