(E)-2-Fluoro-3-isoquinolin-7-yl-but-2-enoic acid (3-bromo-2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide | 497863-64-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: (E)-2-Fluoro-3-isoquinolin-7-yl-but-2-enoic acid (3-bromo-2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
• CAS: 497863-64-6
• 化学式: C₂₉H₂₇BrFN₃O₃S
• 分子量: 596.52
• InChiKey: PWYLUMNMFVDMRM-OVVQPSECSA-N

物化性质

• 密度：
  1.402±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.08
• 重原子数：
  38.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  88.16
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (E)-2-Fluoro-3-isoquinolin-7-yl-but-2-enoic acid (3-bromo-2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide 在 间氯过氧苯甲酸 作用下， 以 丙酮 为溶剂， 生成 (E)-2-Fluoro-3-(2-oxy-isoquinolin-7-yl)-but-2-enoic acid (3-bromo-2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
  参考文献：
  名称：

  Substituted acrylamides as factor Xa inhibitors: improving bioavailability by P1 modification

  摘要：

  To overcome the low bioavailability of our substituted acrylamide P1 benzamidine factor Xa inhibitors reported previously, neutral and less basic groups were used to replace the benzamidine. As a result, a series of P1 aminoisoquinoline substituted acrylamide Xa inhibitors was identified to be potent, selective, and orally bioavailable. Modification of P4 moiety of these compounds further improved their pharmacokinetic properties. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00304-9
• 作为产物：
  描述：

  间溴苯甲醛 在 三甲基铝 作用下， 以 二氯甲烷 为溶剂， 生成 (E)-2-Fluoro-3-isoquinolin-7-yl-but-2-enoic acid (3-bromo-2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
  参考文献：
  名称：

  Substituted acrylamides as factor Xa inhibitors: improving bioavailability by P1 modification

  摘要：

  To overcome the low bioavailability of our substituted acrylamide P1 benzamidine factor Xa inhibitors reported previously, neutral and less basic groups were used to replace the benzamidine. As a result, a series of P1 aminoisoquinoline substituted acrylamide Xa inhibitors was identified to be potent, selective, and orally bioavailable. Modification of P4 moiety of these compounds further improved their pharmacokinetic properties. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00304-9