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

• ChemBase编号: 106313
• 分子式: C28H30F3N7O7
• 平均质量: 633.5757096
• 单一同位素质量: 633.215881
• SMILES: NC(=N)NCCC[C@H](NC(=O)CNC(=O)CNC(=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)CNC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H30F3N7O7/c29-28(30,31)19-12-24(41)45-21-11-17(8-9-18(19)21)37-25(42)20(7-4-10-34-26(32)33)38-23(40)14-35-22(39)13-36-27(43)44-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,20H,4,7,10,13-15H2,(H,35,39)(H,36,43)(H,37,42)(H,38,40)(H4,32,33,34)/t20-/m0/s1
• InChIKey: TWNJYUWAKBTEJI-FQEVSTJZSA-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]carbamoyl}methyl)carbamoyl]methyl}carbamate
• IUPAC传统名: benzyl N-{[({[(1S)-4-carbamimidamido-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]methyl}carbamate
• 别名: Z-Gly-Gly-Arg-AFC; Z-GGR-AFC; Z-Gly-Gly-Arg-7-Amino-4-trifluoromethylcoumarin

登记号

• PubChem SID: 162105943
• PubChem CID: 25108534

理论计算性质

• Acid pKa: 11.367219
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -2.0440295
• LogD (pH = 7.4): -2.0363197
• Log P: -0.1439841
• 摩尔折射率: 164.1925 cm^3
• 极化性: 57.27121 Å^3
• 极化表面积: 213.83 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AFC056

A fluorogenic substrate for Plasminogen Activator.

参考文献

• Huseby, R.M. et al., Throm. Res., 10:679 (1977).
• Suido, N.M.E. et al., J. Periodontal Res., 22:412 (1987).