tert-butyl (S)-2-((1S,2S)-3-(3,5-difluorophenyl)-2-(3-(dipropylcarbamoyl)-5-methylbenzamido)-1-hydroxypropyl)-4-ethyl-3-oxopiperazine-1-carboxylate | 1042904-30-2

• 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 (S)-2-((1S,2S)-3-(3,5-difluorophenyl)-2-(3-(dipropylcarbamoyl)-5-methylbenzamido)-1-hydroxypropyl)-4-ethyl-3-oxopiperazine-1-carboxylate
• CAS: 1042904-30-2
• 化学式: C₃₅H₄₈F₂N₄O₆
• 分子量: 658.786
• InChiKey: NDPAYNDVRNBFRR-DTXPUJKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.71
• 重原子数：
  47.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  119.49
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-2-((1S,2S)-3-(3,5-difluorophenyl)-2-(3-(dipropylcarbamoyl)-5-methylbenzamido)-1-hydroxypropyl)-4-ethyl-3-oxopiperazine-1-carboxylate 在 三氟乙酸 作用下， 生成 N1-((1S,2S)-3-(3,5-difluorophenyl)-1-((S)-4-ethyl-3-oxopiperazin-2-yl)-1-hydroxypropan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide
  参考文献：
  名称：

  Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors

  摘要：

  Guided by structure-based design, we synthesized two novel series of potent inhibitors of BACE1 and generated extensive SAR around both the prime and non-prime side binding pockets. The key feature of both series is a cyclic amine motif specifically crafted to achieve interactions with both the flap and with the S2' pocket.

  DOI：

  10.1016/j.bmcl.2008.04.050
• 作为产物：
  描述：

  3-(二丙基氨基甲酰基)-5-甲基苯甲酸 、 tert-butyl (S)-2-((1S,2S)-2-amino-3-(3,5-difluorophenyl)-1-hydroxypropyl)-4-ethyl-3-oxopiperazine-1-carboxylate 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 tert-butyl (S)-2-((1S,2S)-3-(3,5-difluorophenyl)-2-(3-(dipropylcarbamoyl)-5-methylbenzamido)-1-hydroxypropyl)-4-ethyl-3-oxopiperazine-1-carboxylate
  参考文献：
  名称：

  Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors

  摘要：

  Guided by structure-based design, we synthesized two novel series of potent inhibitors of BACE1 and generated extensive SAR around both the prime and non-prime side binding pockets. The key feature of both series is a cyclic amine motif specifically crafted to achieve interactions with both the flap and with the S2' pocket.

  DOI：

  10.1016/j.bmcl.2008.04.050