6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl propan-2-yl fluorophosphonate

• ChemBase编号: 162098
• 分子式: C19H35FN3O5PS
• 平均质量: 467.5354642
• 单一同位素质量: 467.20190709
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCOP(=O)(OC(C)C)F
• Canonical SMILES: O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCOP(=O)(OC(C)C)F
• InChI: InChI=1S/C19H35FN3O5PS/c1-14(2)28-29(20,26)27-12-8-4-3-7-11-21-17(24)10-6-5-9-16-18-15(13-30-16)22-19(25)23-18/h14-16,18H,3-13H2,1-2H3,(H,21,24)(H2,22,23,25)/t15-,16-,18-,29?/m0/s1
• InChIKey: KDPHOPZAOAVYRV-VTNPVEBBSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl propan-2-yl fluorophosphonate
• IUPAC传统名: 6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl isopropyl fluorophosphonate
• 别名: 6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]hexyl Phosphorofluoridic Acid 1-Methylethyl Ester Hemihydrate; 6-N-Biotinylaminohexyl Isopropyl Phosphorofluoridate, Hemihydrate

登记号

• CAS号: 353754-93-5
• PubChem SID: 162256233
• PubChem CID: 10647947

理论计算性质

• Acid pKa: 13.485911
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0180979
• LogD (pH = 7.4): 2.0180993
• Log P: 2.0180995
• 摩尔折射率: 115.2334 cm^3
• 极化性: 45.442265 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White to Pale Orange Waxy Solid
• 熔点: 124-126°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B394900

A potent tool for the inhibition and isolation of Serine Esterases and Proteases. Also a potent inhibitor of a-chymotrypsin.

参考文献

• Cohen, J., et al.: Meth. Enzymol., 11, 686 (1967)
• DelMar, E., et al.: Anal. Biochem., 99, 316 (1967)
• Fukuda, Y., et al.: Eur. J. Pharmacol., 390, 203 (1967)
• Davies, S., et al.: J. Biol. Chem., 276, 16015 (1967)
• Quistad, G., et al.: Toxicol. Appl. Phar