2-(5-amino-1-oxoisoquinolin-2(1H)-yl)ethyl acetate | 950914-95-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(5-amino-1-oxoisoquinolin-2(1H)-yl)ethyl acetate
• 英文别名: 2-(5-amino-1-oxoisoquinolin-2-yl)ethyl acetate
• CAS: 950914-95-1
• 化学式: C₁₃H₁₄N₂O₃
• 分子量: 246.266
• InChiKey: VVZDLFZNNXZJKB-UHFFFAOYSA-N

物化性质

• 沸点：
  472.9±45.0 °C(Predicted)
• 密度：
  1.272±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  72.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(5-amino-1-oxoisoquinolin-2(1H)-yl)ethyl acetate 、 1-金刚烷乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以218 mg的产率得到2-(5-(2-(adamantan-1-yl)acetamido)-1-oxoisoquinolin-2(1H)-yl)ethyl acetate
  参考文献：
  名称：

  The role of polycyclic frameworks in modulating P2X7 receptor function

  摘要：

  Herein we describe our recent attempts to target the P2X7 receptor for potential treatment of neurological disorders. This work focusses on different polycycles including carborane, adamantane or cubane, joined by either a cyanoguanidine or an amide linker to phenyl or isoquinoline moieties. We have demonstrated the superiority of the adamantyl moiety over other polycycles in terms of synthetic accessibility and biological (cellular) activity. We have also shown that an amide or cyanoguanidine linker can greatly alter the biological activity of compounds. This SAR study provides important insights into the types of functionality required to target the P2X7 receptor. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2017.10.075
• 作为产物：
  描述：

  2-甲基-3-硝基苯甲酸 在 盐酸 、 硫酸 、 palladium 10% on activated carbon 、 氢气 、 N,N-二甲基甲酰胺 作用下， 以 水 、 乙酸乙酯 、 甲苯 为溶剂， 20.0~140.0 ℃ 、101.33 kPa 条件下， 反应 217.0h， 生成 2-(5-amino-1-oxoisoquinolin-2(1H)-yl)ethyl acetate
  参考文献：
  名称：

  The role of polycyclic frameworks in modulating P2X7 receptor function

  摘要：

  Herein we describe our recent attempts to target the P2X7 receptor for potential treatment of neurological disorders. This work focusses on different polycycles including carborane, adamantane or cubane, joined by either a cyanoguanidine or an amide linker to phenyl or isoquinoline moieties. We have demonstrated the superiority of the adamantyl moiety over other polycycles in terms of synthetic accessibility and biological (cellular) activity. We have also shown that an amide or cyanoguanidine linker can greatly alter the biological activity of compounds. This SAR study provides important insights into the types of functionality required to target the P2X7 receptor. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2017.10.075

文献信息

• Bicycloheteroaryl compounds as P2X7 modulators and uses thereof
  申请人：Kelly G. Michael

  公开号：US20070225324A1

  公开（公告）日：2007-09-27

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  折环杂环芳基化合物的化学式如下所示： 这些化合物可以制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如疼痛、炎症、创伤等。
• Bicycloheteroaryl Compounds as P2X7 Modulators and Uses Thereof
  申请人：Kelly Michael G.

  公开号：US20100184802A1

  公开（公告）日：2010-07-22

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  本发明揭示了具有以下式子表示的Bicycloheteroaryl化合物：这些化合物可以制备成药物组合物，并可用于预防和治疗哺乳动物包括人类的各种情况，包括但不限于疼痛，炎症，创伤性损伤等。
• Bicycloheteroaryl Compounds as P2x7 Modulators and Uses Thereof
  申请人：Kelly Michael G.

  公开号：US20100292235A1

  公开（公告）日：2010-11-18

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  本文披露了具有以下式子表示的双环杂芳基化合物：这些化合物可以制备为药物组合物，并可用于哺乳动物，包括人类的预防和治疗各种病症，例如疼痛、炎症、创伤等，但不限于此。
• BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF
  申请人：Renovis, Inc.

  公开号：EP1933622A2

  公开（公告）日：2008-06-25
• US7816371B2
  申请人：——

  公开号：US7816371B2

  公开（公告）日：2010-10-19