(2S)-5-oxo-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 106302
• 分子式: C15H11F3N2O4
• 平均质量: 340.2540496
• 单一同位素质量: 340.0670915
• SMILES: FC(F)(F)c1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCC(=O)N1)c2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O4/c16-15(17,18)9-6-13(22)24-11-5-7(1-2-8(9)11)19-14(23)10-3-4-12(21)20-10/h1-2,5-6,10H,3-4H2,(H,19,23)(H,20,21)/t10-/m0/s1
• InChIKey: BBRPCOCWMGYDJR-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxo-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-5-oxo-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
• 别名: pGlu-AFC; pE-AFC; pGlu-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105408
• PubChem CID: 25108523

理论计算性质

• Acid pKa: 10.148368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.018559
• LogD (pH = 7.4): 1.0178815
• Log P: 1.0185677
• 摩尔折射率: 77.0702 cm^3
• 极化性: 27.9737 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true