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

• ChemBase编号: 372718
• 分子式: C21H24F3N3O4
• 平均质量: 439.4281696
• 单一同位素质量: 439.17189092
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1C(C(=O)NCC1)CC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O4/c1-3-15-18(30)25-8-9-27(15)17(29)12-20(11-16(28)26(4-2)19(20)31)13-6-5-7-14(10-13)21(22,23)24/h5-7,10,15H,3-4,8-9,11-12H2,1-2H3,(H,25,30)
• InChIKey: GRHKRDKPXKQWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.968071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2768803
• LogD (pH = 7.4): 1.2768793
• Log P: 1.2768804
• 摩尔折射率: 104.8053 cm^3
• 极化性: 39.59155 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.65
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3