methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0²'⁷]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0²'⁷]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
• 英文别名: methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate
• 化学式: C₃₁H₂₈ClF₂N₃O₄
• 分子量: 580.031
• InChiKey: DGDPVCXANRRSLR-QUGAMOGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  41
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  88.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0²'⁷]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylate 在 甲醇 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 1.5h， 生成 (10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,2,3,6-tetrahydropyridin-1-yl]-4-(hydroxymethyl)-10-methyl-8,16-diazatricyclo[13.3.1.0²'⁷]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
  参考文献：
  名称：

  第ＸＩＡ因子阻害剤としてのジヒドロピリドンＰ１

  摘要：

  This invention provides compounds represented by formula (X): (X), wherein all variable groups are as defined in the specification, compounds, or their stereoisomers, tautomers, or pharmaceutically acceptable salts. These compounds are selective factor XIa inhibitors or dual inhibitors of factor XIa and plasma kallikrein. The invention also relates to pharmaceutical compositions containing these compounds and methods for treating thrombotic and/or inflammatory disorders using them.

  公开号：

  JP2015528022A

文献信息

• DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS
  申请人：Bristol-Myers Squibb Company

  公开号：EP2880026B1

  公开（公告）日：2017-02-22
• US9409908B2
  申请人：——

  公开号：US9409908B2

  公开（公告）日：2016-08-09
• US9951071B2
  申请人：——

  公开号：US9951071B2

  公开（公告）日：2018-04-24
• [EN] DIHYDROPYRIDONE P1 AS FACTOR XIA INHIBITORS<br/>[FR] RÉCEPTEURS P1 DE LA DIHYDROPYRIDONE EN TANT QU'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2014022767A1

  公开（公告）日：2014-02-06

  The present invention provides compounds of Formula (X):(Formula(X), or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective factor XIa inhibitors or dual inhibitors of FXIa and plasma kallikrein. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.