N-(5-Fluoro-2-nitro-phenyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide | 606966-07-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: N-(5-Fluoro-2-nitro-phenyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide
• CAS: 606966-07-8
• 化学式: C₁₈H₂₅FN₂O₄
• 分子量: 352.406
• InChiKey: LXYQFQKQGOIEMQ-HACGYAERSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  81.47
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-哌啶甲酸 、 N-(5-Fluoro-2-nitro-phenyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以80%的产率得到1-{3-[2-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-4-nitro-phenyl}-piperidine-4-carboxylic acid
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3
• 作为产物：
  描述：

  2,4-二氟硝基苯 在 4-二甲氨基吡啶 、 氨 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 60.0h， 生成 N-(5-Fluoro-2-nitro-phenyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide
  参考文献：
  名称：

  Synthesis and biological evaluation of menthol-based derivatives as inhibitors of plasminogen activator inhibitor-1 (PAI-1)

  摘要：

  Compound 1 was identified by high throughput screening as a novel PAI-1 inhibitor. Optimization of the B and C-segments of 1 resulted in a series of structurally simplified compounds with improved potency. The synthesis and SAR data of these compounds are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00686-3