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

• ChemBase编号: 330923
• 分子式: C19H20F3N3O4
• 平均质量: 411.3750096
• 单一同位素质量: 411.1405908
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(=O)NCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCNC(=O)C1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4/c1-2-25-16(28)10-18(17(25)29,9-15(27)24-7-6-23-14(26)11-24)12-4-3-5-13(8-12)19(20,21)22/h3-5,8H,2,6-7,9-11H2,1H3,(H,23,26)
• InChIKey: ZXDLFPQJGPAFMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.905424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18559368
• LogD (pH = 7.4): 0.18559253
• Log P: 0.18559372
• 摩尔折射率: 95.7874 cm^3
• 极化性: 35.971478 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: 1.91
• LOG S: -2.97
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3