Sodium;3-cyclopentyl-3-oxoprop-1-en-1-olate | 1344815-35-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Sodium;3-cyclopentyl-3-oxoprop-1-en-1-olate
• CAS: 1344815-35-5
• 化学式: C₈H₁₁O₂*Na
• 分子量: 162.164
• InChiKey: OXBBWENYQWSNEE-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.38
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Sodium;3-cyclopentyl-3-oxoprop-1-en-1-olate 在 N-溴代丁二酰亚胺(NBS) 、 lithium aluminium tetrahydride 作用下， 以 乙醚 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Structure-guided design, synthesis and biological evaluation of novel DNA ligase inhibitors with in vitro and in vivo anti-staphylococcal activity

  摘要：

  A series of 2-amino-[1,8]-naphthyridine-3-carboxamides (ANCs) with potent inhibition of bacterial NAD+-dependent DNA ligases (LigAs) evolved from a 2,4-diaminopteridine derivative discovered by HTS. The design was guided by several highly resolved X-ray structures of our inhibitors in complex with either Streptococcus pneumoniae or Escherichia coli LigA. The structure-activity-relationship based on the ANC scaffold is discussed. The in-depth characterization of 2-amino-6-bromo-7-(trifluoromethyl)-[1,8]-naphthyridine-3-carboxamide, which displayed promising in vitro (MIC Staphylococcus aureus 1 mg/L) and in vivo anti-staphylococcal activity, is presented. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.094