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

• ChemBase编号: 399522
• 分子式: C23H25F3N2O5
• 平均质量: 466.4502096
• 单一同位素质量: 466.17155657
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(C(=O)OC)CCCC1)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F3N2O5/c1-33-20(31)17-7-2-3-10-27(17)18(29)12-22(13-19(30)28(21(22)32)16-8-9-16)14-5-4-6-15(11-14)23(24,25)26/h4-6,11,16-17H,2-3,7-10,12-13H2,1H3
• InChIKey: LEXJZVRGBTUKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}acetyl)piperidine-2-carboxylate
• 别名: methyl 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): 2.257358
• LogD (pH = 7.4): 2.2573583
• Log P: 2.2573583
• 摩尔折射率: 110.1565 cm^3
• 极化性: 42.113964 Å^3
• 极化表面积: 83.99 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: 3.0
• LOG S: -5.23
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5