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

• ChemBase编号: 522949
• 分子式: C23H26F3N3O5
• 平均质量: 481.4648496
• 单一同位素质量: 481.18245561
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)OCC)CC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O5/c1-2-34-21(33)28-10-8-27(9-11-28)18(30)13-22(14-19(31)29(20(22)32)17-6-7-17)15-4-3-5-16(12-15)23(24,25)26/h3-5,12,17H,2,6-11,13-14H2,1H3
• InChIKey: CXRMXUWPGOFFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-({1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-1-piperazinecarboxylate

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): 1.6212714
• LogD (pH = 7.4): 1.6212715
• Log P: 1.6212715
• 摩尔折射率: 114.109 cm^3
• 极化性: 43.282635 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -6.27
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4