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

• ChemBase编号: 106300
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: CNCC(=O)N1CCC[C@H]1C(=O)Nc1cc2oc(=O)cc(c2cc1)C(F)(F)F
• Canonical SMILES: CNCC(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c1-22-9-15(25)24-6-2-3-13(24)17(27)23-10-4-5-11-12(18(19,20)21)8-16(26)28-14(11)7-10/h4-5,7-8,13,22H,2-3,6,9H2,1H3,(H,23,27)/t13-/m0/s1
• InChIKey: AIPSDMOXJDIVDT-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162105939
• PubChem CID: 25108521

理论计算性质

• Acid pKa: 12.781195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8827399
• LogD (pH = 7.4): -0.21291916
• Log P: 0.92948884
• 摩尔折射率: 94.7469 cm^3
• 极化性: 34.905426 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true