ethyl 1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxylate

• ChemBase编号: 332562
• 分子式: C23H27F3N2O5
• 平均质量: 468.4660896
• 单一同位素质量: 468.18720663
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(C(=O)OCC)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2O5/c1-3-28-19(30)13-22(21(28)32,16-8-5-9-17(11-16)23(24,25)26)12-18(29)27-10-6-7-15(14-27)20(31)33-4-2/h5,8-9,11,15H,3-4,6-7,10,12-14H2,1-2H3
• InChIKey: MSJILSSRBPOGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-{1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-3-carboxylate
• 别名: ethyl 1-({1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-3-piperidinecarboxylate

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): 2.1941218
• LogD (pH = 7.4): 2.194122
• Log P: 2.194122
• 摩尔折射率: 112.6985 cm^3
• 极化性: 42.81311 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -6.11
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4