(1R,3aR,6aS)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

• 分子结构分类: 有机化合物 - 苯类化合物 - 茚满类
• 英文名称: (1R,3aR,6aS)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
• 化学式: C₂₇H₁₅ClF₃NO₅
• 分子量: 525.868
• InChiKey: QKMLZRRUSQKQLB-ACRUOGEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  37
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  80.8
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-(苯基亚甲基)茚-1,3-二酮 在 sodium hydroxide 、 双氧水 作用下， 以 甲醇 、 苯 为溶剂， 生成 (1R,3aR,6aS)-5-[4-chloro-3-(trifluoromethyl)phenyl]-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
  参考文献：
  名称：

  A series of spirocyclic analogues as potent inhibitors of bacterial phenylalanyl- t RNA synthetases

  摘要：

  We have identified a series of spirocyclic furan and pyrrolidine inhibitors of Enterococeus faecalis and Staphylococcus aureus phenylalanyl-tRNA synthetases. The most potent analogue 1b showed IC50 = 5 nM (E. faecalis PheRS) and IC50 = 2 nM (S. aureus PheRS) with high selectivity over the human enzyme. The crystal X-ray structure of analogue 1b was determined. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.081

文献信息

• A series of spirocyclic analogues as potent inhibitors of bacterial phenylalanyl- t RNA synthetases
  作者：Xiang Y. Yu、John Finn、Jason M. Hill、Zhong G. Wang、Dennis Keith、Jared Silverman、N. Oliver

  DOI：10.1016/j.bmcl.2003.11.081

  日期：2004.3

  We have identified a series of spirocyclic furan and pyrrolidine inhibitors of Enterococeus faecalis and Staphylococcus aureus phenylalanyl-tRNA synthetases. The most potent analogue 1b showed IC50 = 5 nM (E. faecalis PheRS) and IC50 = 2 nM (S. aureus PheRS) with high selectivity over the human enzyme. The crystal X-ray structure of analogue 1b was determined. (C) 2004 Elsevier Ltd. All rights reserved.