3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 343642
• 分子式: C25H30F3N3O4
• 平均质量: 493.5186096
• 单一同位素质量: 493.21884112
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)C1CCCCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H30F3N3O4/c1-2-30-21(33)15-24(23(30)35,17-7-6-8-18(13-17)25(26,27)28)14-20(32)29-11-12-31(22(34)16-29)19-9-4-3-5-10-19/h6-8,13,19H,2-5,9-12,14-16H2,1H3
• InChIKey: URJOKTAFDUAMNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.54855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2085402
• LogD (pH = 7.4): 2.2085404
• Log P: 2.2085404
• 摩尔折射率: 121.6983 cm^3
• 极化性: 46.15481 Å^3
• 极化表面积: 78.0 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: 0
• Log P: 4.39
• LOG S: -5.12
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4