3-[4-(5-fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-1-trityloxy-azepan-2-one | 1009373-01-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: 3-[4-(5-fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-1-trityloxy-azepan-2-one
• CAS: 1009373-01-6
• 化学式: C₃₈H₃₂FN₃O₄S
• 分子量: 645.754
• InChiKey: XMBVOJIICLXDPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.45
• 重原子数：
  47.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  92.36
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-[4-(5-fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-1-trityloxy-azepan-2-one 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以87%的产率得到3-[4-(5-Fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-1-hydroxy-azepan-2-one
  参考文献：
  名称：

  Syntheses and in vitro evaluation of arylsulfone-based MMP inhibitors with heterocycle-derived zinc-binding groups (ZBGs)

  摘要：

  Several classes of arylsulfone-based MMP-2/-9 inhibitors utilizing 6- to 8-membered heterocyclic rings as zinc-binding groups (ZBGs) have been synthesized and their enzyme inhibitory activities were evaluated. Although a number of 6- and 7-membered heterocycles were effective, the most potent arylsulfone inhibitors are based on the rigid 1- or 3-hydroxypyridone ZBG. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.049
• 作为产物：
  描述：

  4-(2-oxo-1-trityloxy-azepan-3-sulfonyl)-benzaldehyde 、 4-氟-1,2-苯二胺 在 sodium hydrogensulfite 作用下， 以 乙醇 为溶剂， 生成 3-[4-(5-fluoro-1H-benzoimidazol-2-yl)-benzenesulfonyl]-1-trityloxy-azepan-2-one
  参考文献：
  名称：

  Syntheses and in vitro evaluation of arylsulfone-based MMP inhibitors with heterocycle-derived zinc-binding groups (ZBGs)

  摘要：

  Several classes of arylsulfone-based MMP-2/-9 inhibitors utilizing 6- to 8-membered heterocyclic rings as zinc-binding groups (ZBGs) have been synthesized and their enzyme inhibitory activities were evaluated. Although a number of 6- and 7-membered heterocycles were effective, the most potent arylsulfone inhibitors are based on the rigid 1- or 3-hydroxypyridone ZBG. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.049