benzyl N-[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamate

• ChemBase编号: 106283
• 分子式: C24H24F3N5O5
• 平均质量: 519.4730696
• 单一同位素质量: 519.17295355
• SMILES: NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24F3N5O5/c25-24(26,27)17-12-20(33)37-19-11-15(8-9-16(17)19)31-21(34)18(7-4-10-30-22(28)29)32-23(35)36-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,18H,4,7,10,13H2,(H,31,34)(H,32,35)(H4,28,29,30)/t18-/m0/s1
• InChIKey: KINAJZYLZIEITI-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}butyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl]carbamate
• 别名: Z-Arg-AFC; Z-R-AFC; Z-Arg-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105567
• PubChem CID: 25108505

理论计算性质

• Acid pKa: 12.524363
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.16648164
• LogD (pH = 7.4): 0.16989934
• Log P: 2.2231045
• 摩尔折射率: 138.5855 cm^3
• 极化性: 47.355766 Å^3
• 极化表面积: 155.63 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AFC023

A fluorogenic substrate for Trypsin.

参考文献

• Powers, J.C. et al., J. Appl. Toxicol., 20:5177 (2000).