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

• ChemBase编号: 558882
• 分子式: C24H27F3N2O5
• 平均质量: 480.4767896
• 单一同位素质量: 480.18720663
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C(=O)OCC)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O5/c1-2-34-21(32)18-8-3-4-11-28(18)19(30)13-23(14-20(31)29(22(23)33)17-9-10-17)15-6-5-7-16(12-15)24(25,26)27/h5-7,12,17-18H,2-4,8-11,13-14H2,1H3
• InChIKey: DXFZATXYXWGRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.577625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.614166
• LogD (pH = 7.4): 2.6141663
• Log P: 2.6141663
• 摩尔折射率: 114.9051 cm^3
• 极化性: 43.92823 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: 3.52
• LOG S: -5.92
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5