ethyl (3S)-4-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-phenylbutanoate | 243642-03-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: ethyl (3S)-4-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-phenylbutanoate
• CAS: 243642-03-7
• 化学式: C₃₁H₃₈N₂O₆
• 分子量: 534.653
• InChiKey: IXCZBHRKHKMYGE-SANMLTNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  39
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  90.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl (3S)-4-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-phenylbutanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到Ethyl-(S)-3-phenyl-4-[4-[3-(1-oxopyridin-2-yl)amino-1-propyloxy]phenyl]butanoate
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1
• 作为产物：
  描述：

  Ethyl (+/-)-3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate 在 三乙基硅烷 、 三氯化铝 、 三氟化硼乙醚 、 sodium hydride 、 乙硫醇 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 生成 ethyl (3S)-4-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]phenyl]-3-phenylbutanoate
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1