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

• ChemBase编号: 106299
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](N)C)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-9(22)17(27)24-6-2-3-13(24)16(26)23-10-4-5-11-12(18(19,20)21)8-15(25)28-14(11)7-10/h4-5,7-9,13H,2-3,6,22H2,1H3,(H,23,26)/t9-,13-/m0/s1
• InChIKey: GGRRKBLWOMKWNS-ZANVPECISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(2S)-2-aminopropanoyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
• 别名: Ala-Pro-AFC; AP-AFC; Ala-Pro-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105387
• PubChem CID: 25108520

理论计算性质

• Acid pKa: 12.781174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3847843
• LogD (pH = 7.4): 0.30476585
• Log P: 1.0656726
• 摩尔折射率: 94.4662 cm^3
• 极化性: 34.905426 Å^3
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03AFC042

A fluorogenic substrate for DPP-IV.

参考文献

• Loch, N. et al., Eur. J. Biochem., 210:161 (1992).
• Smith, R.E. et al., Histochem. J., 24:637 (1992).