N-(4-Amino-benzyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide | 606965-96-2

• 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-(4-Amino-benzyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide
• CAS: 606965-96-2
• 化学式: C₁₉H₃₀N₂O₂
• 分子量: 318.459
• InChiKey: PBRPIUPQRJFJQZ-FHLIZLRMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.36
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  64.35
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-(4-Amino-benzyl)-2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetamide 在 sodium methylate 、 sodium cyanoborohydride 作用下， 以 甲醇 为溶剂， 反应 4.0h， 生成 2-(6-Carboxy-2-hydroxy-4-methoxy-3-methyl-phenoxy)-4-hydroxy-3-[(4-{[2-((1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyloxy)-acetylamino]-methyl}-phenylamino)-methyl]-6-methyl-benzoic 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-((1R,2S,5R)-2-Isopropyl-5-methyl-cyclohexyloxy)-N-(4-nitro-benzyl)-acetamide 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 N-(4-Amino-benzyl)-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