(6S,10R)-11-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: (6S,10R)-11-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine
• 英文别名: [2-chloro-3-(trifluoromethyl)phenyl]-[(1R,8S)-5-pyridin-2-yl-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
• 化学式: C₂₁H₁₇ClF₃N₅O
• 分子量: 447.847
• InChiKey: GJFWSWDCNPBEIO-BLLLJJGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  31
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  11-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine 在 CHIRALPAK AD-H (250×20 mm) column 作用下， 以 乙醇 、 二氧化碳 为溶剂， 生成 (6S,10R)-11-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine 、 (6R,10S)-11-{[2-chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-pyridin-2-yl-5,6,7,8,9,10-hexahydro-6,10-epimino[1,2,4]triazolo[4,3-a]azocine
  参考文献：
  名称：

  US2014/275056

  摘要：

  公开号：

文献信息

• P2X7 MODULATORS
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：US20160039836A1

  公开（公告）日：2016-02-11

  The present invention is directed to a compound of Formula (I): wherein: The present invention is directed to a compound of Formula (I): wherein: n is an integer from 0-1; X is CH2 when n is 0, or X is CH2 or oxygen when n is 1; R 1 is phenyl or pyridinyl, wherein the phenyl or pyridinyl is optionally substituted with from 1 to 4 substituents independently selected from halogen and alkyl; and R 2 is S phenyl, pyridinyl, pyrazinyl, pyradizinyl, pyrimidinyl, pyrrolyl, pyrazolyl, thiazolyl or thiophenyl, wherein the phenyl, pyridinyl, pyrazinyl, pyradizinyl, pyrimidinyl, pyrrolyl, pyrazolyl, thiazolyl or thiophenyl is optionally substituted with from 1 to 2 substituents independently selected from the group consisting of halogen, alkyl, hydroxy and alkoxy. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). The compounds of formula (I) are useful as P2X7 modulators.

  本发明涉及一种式（I）的化合物：其中：n是0-1的整数；当n为0时，X是CH2，当n为1时，X是 或氧；R1是苯基或吡啶基，其中苯基或吡啶基可选地被1-4个取代基独立地选自卤素和烷基取代；R2是S苯基、吡啶基、吡嗪基、吡啶并嗪基、嘧啶基、吡咯基、吡唑基、噻唑基或噻吩基，其中苯基、吡啶基、吡嗪基、吡啶并嗪基、嘧啶基、吡咯基、吡唑基、噻唑基或噻吩基可选地被1-2个取代基独立地选自卤素、烷基、羟基和烷氧基。本发明还涉及包含式（I）化合物的药物组合物。式（I）化合物可用作P2X7调节剂。
• P2X7 modulators
  申请人：Jansssen Pharmaceutica NV

  公开号：US10053462B2

  公开（公告）日：2018-08-21

  The present invention is directed to a compound of Formula (I): wherein: n is an integer from 0-1; X is CH2 when n is 0, or X is CH2 or oxygen when n is 1; R1 is phenyl or pyridinyl, wherein the phenyl or pyridinyl is optionally substituted with from 1 to 4 substituents independently selected from halogen and alkyl; and R2 is phenyl, pyridinyl, pyrazinyl, pyradizinyl, pyrimidinyl, pyrrolyl, pyrazolyl, thiazolyl or thiophenyl, wherein the phenyl, pyridinyl, pyrazinyl, pyradizinyl, pyrimidinyl, pyrrolyl, pyrazolyl, thiazolyl or thiophenyl is optionally substituted with from 1 to 2 substituents independently selected from the group consisting of halogen, alkyl, hydroxy and alkoxy. The invention also relates to pharmaceutical compositions comprising compounds of Formula (I). Methods of making and using the compounds of Formula (I) are also within the scope of the invention.

  本发明涉及一种式（I）化合物： 其中 n 是 0-1 之间的整数； 当 n 为 0 时，X 为 CH2，或当 n 为 1 时，X 为 或氧； R1 是苯基或吡啶基，其中苯基或吡啶基任选被 1 至 4 个独立选自卤素和烷基的取代基取代；以及 R2 是苯基、吡啶基、吡嗪基、嘧啶基、嘧啶基、吡咯基、吡唑基、噻唑基或噻吩基，其中苯基、吡啶基、吡嗪基、嘧啶基、吡咯基、吡唑基、噻唑基或噻吩基可任选被 1 至 2 个独立选自卤素、烷基、羟基和烷氧基的取代基取代。 本发明还涉及包含式（I）化合物的药物组合物。式（I）化合物的制造和使用方法也属于本发明的范围。
• PHARMACEUTICAL COMPOSITION FOR ORAL ADMINISTRATION COMPRISING A P2X7 MODULATOR
  申请人：Janssen Pharmaceutica NV

  公开号：EP3309161B1

  公开（公告）日：2019-12-18
• US20140275056A1
  申请人：——

  公开号：US20140275056A1

  公开（公告）日：2014-09-18
• US9102686B2
  申请人：——

  公开号：US9102686B2

  公开（公告）日：2015-08-11