ethyl (2E)-3-(3-cyanophenyl)-4,4,4-trifluorobut-2-enoate | 288309-28-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: ethyl (2E)-3-(3-cyanophenyl)-4,4,4-trifluorobut-2-enoate
• 英文别名: ethyl (E)-3-(3-cyanophenyl)-4,4,4-trifluorobut-2-enoate
• CAS: 288309-28-4
• 化学式: C₁₃H₁₀F₃NO₂
• 分子量: 269.223
• InChiKey: JSMGJXFWOIZLTD-YRNVUSSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl (2E)-3-(3-cyanophenyl)-4,4,4-trifluorobut-2-enoate 在 盐酸 、 甲醇 、 三甲基铝 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis, and SAR of substituted acrylamides as factor Xa inhibitors

  摘要：

  Substituted acrylamides were used as templates that bridge P1 and P4 binding elements, resulting in a series of potent sub-nanomolar) and selective factor Xa inhibitors. In this template, cis-geometry of P1 and P4 ligands is highly preferred. SAR on the substituting groups, as well as on modification of P1 and P4 moieties is described. Compounds in this series show good in vivo efficacy in animal models. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00199-3
• 作为产物：
  描述：

  三氟乙酰乙酸乙酯 在 potassium phosphate 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 ethyl (2E)-3-(3-cyanophenyl)-4,4,4-trifluorobut-2-enoate
  参考文献：
  名称：

  Design, synthesis, and SAR of substituted acrylamides as factor Xa inhibitors

  摘要：

  Substituted acrylamides were used as templates that bridge P1 and P4 binding elements, resulting in a series of potent sub-nanomolar) and selective factor Xa inhibitors. In this template, cis-geometry of P1 and P4 ligands is highly preferred. SAR on the substituting groups, as well as on modification of P1 and P4 moieties is described. Compounds in this series show good in vivo efficacy in animal models. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00199-3

文献信息

• Inhibitors of factor Xa
  申请人：Cor Therapeutics, Inc.

  公开号：US06399627B1

  公开（公告）日：2002-06-04

  Novel compounds, their salts and compositions related thereto having activity against mammalian factor Xa are disclosed. The compounds are useful in vitro or in vivo for preventing or treating coagulation disorders.

  本发明揭示了具有对哺乳动物因子Xa活性的新化合物、其盐和相关组合物。这些化合物在体内或体外中用于预防或治疗凝血障碍。