N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide | 1163142-05-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
• CAS: 1163142-05-9
• 化学式: C₃₈H₄₄F₂N₄O₆S
• 分子量: 722.853
• InChiKey: WOHASPTUMGHGNJ-PQQNNWGCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  51
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  138
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  tert-butyl N-[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzoyl]amino]butyl]-N-[(3-methoxyphenyl)methyl]carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-[C-methyl-N-(2-methylpropoxy)carbonimidoyl]-5-(N-methylsulfonylanilino)benzamide
  参考文献：
  名称：

  Synthesis and SAR of hydroxyethylamine based phenylcarboxyamides as inhibitors of BACE

  摘要：

  A series of N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)-butan-2-yl)benzamides has been synthesized as BACE inhibitors. A variety of P2 and P3 substituents has been explored, and these efforts have culminated in the identification of several 1,3,5-trisubstituted phenylcarboxyamides with potent BACE inhibitory activity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.144