(2S,5R,13aS)-N-((R)-1-(2,4-difluorophenyl)ethyl)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octaliydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide | 1616339-78-6

• 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: (2S,5R,13aS)-N-((R)-1-(2,4-difluorophenyl)ethyl)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octaliydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide
• 英文别名: (2S,5R,13aS)-N�??((R)-1-(2,4-difluorophenyl)ethyl)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octahydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide；(1R,11S,13S)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• CAS: 1616339-78-6
• 化学式: C₂₂H₂₁F₂N₃O₅
• 分子量: 445.423
• InChiKey: HZQGBUQIMZZLDE-XPZRHXQJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  99.2
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  Dolutegravir中间体 在 甲烷磺酸 、 potassium carbonate 、 溶剂黄146 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 乙腈 为溶剂， 反应 17.58h， 生成 (2S,5R,13aS)-N-((R)-1-(2,4-difluorophenyl)ethyl)-8-hydroxy-7,9-dioxo-2,3,4,5,7,9,13,13a-octaliydro-2,5-methanopyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazepine-10-carboxamide
  参考文献：
  名称：

  [EN] POLYCYCLIC-CARBAMOYLPYRIDONE COMPOUNDS AND THEIR PHARMACEUTICAL USE
  [FR] COMPOSÉS DE CARBAMOYLPYRIDONE POLYCYCLIQUES ET LEUR UTILISATION PHARMACEUTIQUE

  摘要：

  披露了用于治疗人类免疫缺陷病毒（HIV）感染的化合物。这些化合物具有以下式（I）：包括立体异构体和其药用可接受的盐，其中R1、X、W、Y1、Y2、Ζ1和Z4如本文所定义。还披露了与这些化合物的制备和使用相关的方法，以及包含这些化合物的药物组合物。

  公开号：

  WO2014100323A1

文献信息

• POLYCYCLIC-CARBAMOYLPYRIDONE COMPOUNDS AND THEIR PHARMACEUTICAL USE
  申请人：Gilead Sciences, Inc.

  公开号：US20140221355A1

  公开（公告）日：2014-08-07

  Compounds for use in the treatment of human immunodeficiency virus (HIV) infection are disclosed. The compounds have the following Formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein R 1 , X, W, Y 1 , Y 2 , Z 1 , Z 2 , or Z 4 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  本发明公开了用于治疗人类免疫缺陷病毒（HIV）感染的化合物。该化合物具有以下式（I）：包括立体异构体和药学上可接受的盐，其中R1、X、W、Y1、Y2、Z1、Z2或Z4的定义如本文所述。本发明还公开了与制备和使用此类化合物相关的方法，以及包含此类化合物的药物组合物。
• SUBSTITUTED 1,2,3,4,6,8,12,12a-OCTAHYDRO-1,4-METHANODIPYRIDO[1,2-a:1',2'-d]PYRAZINES AND METHODS FOR TREATING VIRAL INFECTIONS
  申请人：Gilead Sciences, Inc.

  公开号：US20160176885A1

  公开（公告）日：2016-06-23

  Compounds for use in the treatment of human immunodeficiency virus (HIV) infection are disclosed. The compounds have the following Formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein R 1 , X, W, Y 1 , Y 2 , Z 1 , and Z 4 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  本发明揭示了用于治疗人类免疫缺陷病毒（HIV）感染的化合物。这些化合物具有以下式（I）：包括立体异构体和其药学上可接受的盐，其中R1、X、W、Y1、Y2、Z1和Z4如本文所定义。本发明还揭示了与制备和使用这些化合物相关的方法，以及包含这些化合物的制药组合物。
• Substituted 2,3,4,5,7,9,13,13a-octahydro-1,5-methanopyrido[1′,2′:4,5]pyrazino[1,2-a][1,3]diazepines and methods for treating viral infections
  申请人：Gilead Sciences, Inc.

  公开号：US10035809B2

  公开（公告）日：2018-07-31

  Compounds for use in the treatment of human immunodeficiency virus (HIV) infection are disclosed. The compounds have the following Formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein R1, X, W, Y1, Y2, Z1, and Z4 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  本研究公开了用于治疗人类免疫缺陷病毒（HIV）感染的化合物。这些化合物具有下式 (I)： 包括其立体异构体和药学上可接受的盐类，其中 R1、X、W、Y1、Y2、Z1 和 Z4 如本文所定义。此外，还公开了与制备和使用此类化合物相关的方法，以及包含此类化合物的药物组合物。
• Substituted 3,4,5,6,8,10,14,14a-octahydro-2h-2,6-methanopyrido[1′,2′:4,5]pyrazino[2,1-b][1,3]oxazocines and methods for treating viral infections
  申请人：Gilead Sciences, Inc.

  公开号：US10689399B2

  公开（公告）日：2020-06-23

  Compounds for use in the treatment of human immunodeficiency virus (HIV) infection are disclosed. The compounds have the following Formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein R1, X, W, Y1, Y2, Z1, and Z4 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  本研究公开了用于治疗人类免疫缺陷病毒（HIV）感染的化合物。这些化合物具有下式 (I)： 包括其立体异构体和药学上可接受的盐类，其中 R1、X、W、Y1、Y2、Z1 和 Z4 如本文所定义。此外，还公开了与制备和使用此类化合物相关的方法，以及包含此类化合物的药物组合物。
• SUBSTITUTED 2,3,4,5,7,9,13,13A-OCTAHYDRO-1,5-METHANOPYRIDO[1',2':4,5]PYRAZINO[1,3]DIAZEPINES AND METHODS FOR TREATING VIRAL INFECTIONS
  申请人：Gilead Sciences, Inc.

  公开号：US20190092787A1

  公开（公告）日：2019-03-28

  Compounds for use in the treatment of human immunodeficiency virus (HIV) infection are disclosed. The compounds have the following Formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein R 1 , X, W, Y 1 , Y 2 , Z 1 , and Z 4 are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.