tert-butyl ((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-((1-(3-iodophenyl)cyclohexyl)amino)butan-2-yl)carbamate | 1242661-84-2

• 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: tert-butyl ((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-((1-(3-iodophenyl)cyclohexyl)amino)butan-2-yl)carbamate
• CAS: 1242661-84-2
• 化学式: C₂₇H₃₅F₂IN₂O₃
• 分子量: 600.488
• InChiKey: KGZRALAFEJRQDS-BJKOFHAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.82
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  70.59
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tert-butyl ((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-((1-(3-iodophenyl)cyclohexyl)amino)butan-2-yl)carbamate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成
  参考文献：
  名称：

  Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: Structure–activity relationship of P2′ substituents

  摘要：

  Herein we describe further evolution of hydroxyethylamine inhibitors of BACE-1 with enhanced permeability characteristics necessary for CNS penetration. Variation at the P2' position of the inhibitor with more polar substituents led to compounds 19 and 32, which retained the potency of more lipophilic analog 1 but with much higher observed passive permeability in MDCK cellular assay. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.112
• 作为产物：
  描述：

  [(1S)-2-(3,5-二氟苯基)-1-[(2S)-环氧乙烷基]乙基]氨基甲酸叔丁酯 、 1-(3-Iodophenyl)cyclohexan-1-amine 在 N,N-二异丙基乙胺 作用下， 以 异丙醇 为溶剂， 生成 tert-butyl ((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-((1-(3-iodophenyl)cyclohexyl)amino)butan-2-yl)carbamate
  参考文献：
  名称：

  Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: Structure–activity relationship of P2′ substituents

  摘要：

  Herein we describe further evolution of hydroxyethylamine inhibitors of BACE-1 with enhanced permeability characteristics necessary for CNS penetration. Variation at the P2' position of the inhibitor with more polar substituents led to compounds 19 and 32, which retained the potency of more lipophilic analog 1 but with much higher observed passive permeability in MDCK cellular assay. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.112