benzhydryl (6R,7Z)-3-(chloromethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | 287410-55-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: benzhydryl (6R,7Z)-3-(chloromethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• 英文别名: benzhydryl (6R,7Z)-3-(chloromethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• CAS: 287410-55-3
• 化学式: C₂₇H₂₆ClNO₇S
• 分子量: 544.025
• InChiKey: JSYABKDIETZINA-POWJVNAZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  benzhydryl (6R,7Z)-3-(chloromethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 在 sodium iodide 作用下， 生成 benzhydryl (6R,7Z)-4-methylidene-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  参考文献：
  名称：

  The synthesis and evaluation of 2-substituted-7-(alkylidene)cephalosporin sulfones as β-lactamase inhibitors

  摘要：

  A series of 2-substituted-7-(alkylidene)cephalosporin sulfones were prepared and evaluated as beta-lactamase inhibitors. Compound Ile showed excellent activity as an inhibitor of the class C beta-lactamase derived from Enterobacter cloacae, strain P99. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00094-9
• 作为产物：
  描述：

  (R)-7-[1-tert-Butoxycarbonyl-meth-(Z)-ylidene]-3-chloromethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester 在 间氯过氧苯甲酸 作用下， 生成 benzhydryl (6R,7Z)-3-(chloromethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  参考文献：
  名称：

  The synthesis and evaluation of 2-substituted-7-(alkylidene)cephalosporin sulfones as β-lactamase inhibitors

  摘要：

  A series of 2-substituted-7-(alkylidene)cephalosporin sulfones were prepared and evaluated as beta-lactamase inhibitors. Compound Ile showed excellent activity as an inhibitor of the class C beta-lactamase derived from Enterobacter cloacae, strain P99. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00094-9