(2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 106304
• 分子式: C18H16F3N3O5
• 平均质量: 411.3319496
• 单一同位素质量: 411.10420529
• SMILES: FC(F)(F)c1cc(=O)oc2c1ccc(NC(=O)[C@@H]1CCCN1C(=O)CNC=O)c2
• Canonical SMILES: O=CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O5/c19-18(20,21)12-7-16(27)29-14-6-10(3-4-11(12)14)23-17(28)13-2-1-5-24(13)15(26)8-22-9-25/h3-4,6-7,9,13H,1-2,5,8H2,(H,22,25)(H,23,28)/t13-/m0/s1
• InChIKey: VVZWMVAJGGZQKW-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(2-formamidoacetyl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
• 别名: FORMYL-Gly-Pro-AFC; Formyl-GP-AFC; FORMYL-Gly-Pro-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105388
• PubChem CID: 25108525

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 0.2670562
• LogD (pH = 7.4): 0.26705313
• Log P: 0.26705632
• 摩尔折射率: 94.9256 cm^3
• 极化性: 34.73356 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.497634
• 质子受体: 4