N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 617434
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: N1(C(=O)CC(C1)NC(=O)CN1C(=O)CCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CN1CCCC1=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)14-5-2-1-4-12(14)9-24-10-13(8-17(24)27)22-15(25)11-23-7-3-6-16(23)26/h1-2,4-5,13H,3,6-11H2,(H,22,25)
• InChIKey: KKJASSVSXLLZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: 2-(2-oxopyrrolidin-1-yl)-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.64568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38475278
• LogD (pH = 7.4): 0.3847526
• Log P: 0.3847528
• 摩尔折射率: 90.6452 cm^3
• 极化性: 33.98985 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.28
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6