ethyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxylate

• ChemBase编号: 393828
• 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)N1CCC(C(=O)OCC)CC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O5/c1-2-34-21(32)15-8-10-28(11-9-15)19(30)13-23(14-20(31)29(22(23)33)18-6-7-18)16-4-3-5-17(12-16)24(25,26)27/h3-5,12,15,18H,2,6-11,13-14H2,1H3
• InChIKey: ZAQZSFPBFLCZBQ-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-4-carboxylate
• IUPAC传统名: ethyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-4-carboxylate
• 别名: ethyl 1-({1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.577639
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.146971
• LogD (pH = 7.4): 2.1469712
• Log P: 2.1469712
• 摩尔折射率: 115.3151 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: 1.91
• LOG S: -6.52
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5