exo-benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: exo-benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
• 英文别名: Benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate；benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
• 化学式: C₁₆H₁₈BrNO₂
• 分子量: 336.228
• InChiKey: FMRMZCYTAQFJEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.59
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  exo-benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate 在 乙二醇二甲醚溴化镍 、 4,7-二苯基-1,10-菲罗啉 、 氢溴酸 、 溶剂黄146 、 lithium hexamethyldisilazane 作用下， 以 仲丁醇 为溶剂， 反应 23.0h， 生成 exo-2-(2-(1H-indol-3-yl)ethyl)-7-(pyridin-3-ylmethyl)azabicyclo[2.2.2]oct-5-ene
  参考文献：
  名称：

  [EN] SMALL MOLECULE INDUCERS OF GDNF AS POTENTIAL NEW THERAPEUTICS FOR NEUROPSYCHIATRIC DISORDERS
  [FR] PETITES MOLÉCULES INDUCTRICES DE GDNF COMME NOUVELLE THÉRAPEUTIQUE POSSIBLE DES TROUBLES NEUROPSYCHIATRIQUES

  摘要：

  本发明提供了一种具有结构（I）的化合物，其中A是取代的或未取代的环；Z是否存在，如果存在则为（II），其中n为0，1，2，3或4；Y是-(CR11R12)-，-NH(CR11R12)-或-O(CR11R12)-，其中R11和R12分别是氢或结合形成一个羰基；以及其中R1至R10如本文所述。

  公开号：

  WO2013028999A1
• 作为产物：
  描述：

  exo/endo-benzyl 7-(hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate 在 sodium tetrahydroborate 、 乙醇 、 四溴化碳 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 17.0h， 生成 exo-benzyl 7-(bromomethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
  参考文献：
  名称：

  [EN] SMALL MOLECULE INDUCERS OF GDNF AS POTENTIAL NEW THERAPEUTICS FOR NEUROPSYCHIATRIC DISORDERS
  [FR] PETITES MOLÉCULES INDUCTRICES DE GDNF COMME NOUVELLE THÉRAPEUTIQUE POSSIBLE DES TROUBLES NEUROPSYCHIATRIQUES

  摘要：

  本发明提供了一种具有结构（I）的化合物，其中A是取代的或未取代的环；Z是否存在，如果存在则为（II），其中n为0，1，2，3或4；Y是-(CR11R12)-，-NH(CR11R12)-或-O(CR11R12)-，其中R11和R12分别是氢或结合形成一个羰基；以及其中R1至R10如本文所述。

  公开号：

  WO2013028999A1

文献信息

• [EN] OPIOID RECEPTOR MODULATORS<br/>[FR] MODULATEURS DU RÉCEPTEUR OPIOÏDE
  申请人：UNIV COLUMBIA

  公开号：WO2016086158A1

  公开（公告）日：2016-06-02

  The present invention provides a compound having the structure wherein A is a ring structure, with or without substitution; X1 is C or N; X2 is N, 0, or S; Y1 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y 2 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y3 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y 4 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y5 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); a and P are each present or absent and when present each is a bond.

  本发明提供了一种具有结构的化合物，其中A是一个环结构，带有或不带有取代基；X1是C或N；X2是N、O或S；Y1是H、-(烷基)、-(烯烃基)、-(炔烃基)、-(环烷基)、(卤代烷基)、-(烷基)-O-(烷基)或-(烷基)-(环烷基)；Y2是H、-(烷基)、-(烯烃基)、-(炔烃基)、-(环烷基)、(卤代烷基)、-(烷基)-O-(烷基)或-(烷基)-(环烷基)；Y3是H、-(烷基)、-(烯烃基)、-(炔烃基)、-(环烷基)、(卤代烷基)、-(烷基)-O-(烷基)或-(烷基)-(环烷基)；Y4是H、-(烷基)、-(烯烃基)、-(炔烃基)、-(环烷基)、(卤代烷基)、-(烷基)-O-(烷基)或-(烷基)-(环烷基)；Y5是H、-(烷基)、-(烯烃基)、-(炔烃基)、-(环烷基)、(卤代烷基)、-(烷基)-O-(烷基)或-(烷基)-(环烷基)；a和P分别存在或不存在，当存在时，每个都是一个键。
• SMALL MOLECULE INDUCERS OF GDNF AS POTENTIAL NEW THERAPEUTICS FOR NEUROPSYCHIATRIC DISORDERS
  申请人：Sames Dalibor

  公开号：US20150056699A1

  公开（公告）日：2015-02-26

  This invention provides a compound having the structure wherein A is a ring structure, with or without substitution; Z is present or absent and when present is wherein n is 0, 1, 2, 3, or 4; Y is —(CR 11 R 12 )—, —NH(CR 11 R 12 )—, or —O(CR 11 R 12 )—, wherein R 11 and R 12 are each hydrogen or combine to form a carbonyl; R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are independently H, substituted or unsubstituted alkyl, substituted or unsubstituted aryl, substituted or unsubstituted heteroalkyl, substituted or unsubstituted heteroaryl, hydroxyl, amino, ester or amide; α represents a bond, which is present or absent and when α is present, then R 7 and R 8 are absent; R 7 and R 8 are present when α is absent and are independently H, substituted or unsubstituted alkyl, substituted or unsubstituted aryl, substituted or unsubstituted heteroalkyl, substituted or unsubstituted heteroaryl, hydroxyl, amino, ester, amide or R 5 and R 7 combine to form a carbonyl or R 6 and R 8 combine to form a carbonyl; R 9 and R 10 are each hydrogen or combine to form a carbonyl; and when α is present, Z is where n=1, Y is —(CR 11 R 12 )— where R 11 and R 12 are H, A is unsubstituted indole attached at the 3-position of the indole, R 3 , R 4 , R 5 , R 6 , R 9 and R 10 are each H, and one of R 1 or R 2 is H, then the other one of R 1 or R 2 is other than H or ethyl, or a pharmaceutically acceptable salt, diastereomer, or enantiomer thereof.
• OPIOID RECEPTOR MODULATORS
  申请人：KRUEGEL Andrew C.

  公开号：US20170334923A1

  公开（公告）日：2017-11-23

  The present invention provides a compound having the structure wherein A is a ring structure, with or without substitution; X1 is C or N; X2 is N, O, or S; Y1 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y 2 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y3 is H-(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y 4 is H-(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); Y5 is H, -(alkyi), -(alkenyl), -(alkynyl), -(cycloalkyi), (haloalkyi), -(alkyl)-O-(alkyl) or -(alkyl)-(cycloalkyl); a and P are each present or absent and when present each is a bond.
• US9988377B2
  申请人：——

  公开号：US9988377B2

  公开（公告）日：2018-06-05
• [EN] SMALL MOLECULE INDUCERS OF GDNF AS POTENTIAL NEW THERAPEUTICS FOR NEUROPSYCHIATRIC DISORDERS<br/>[FR] PETITES MOLÉCULES INDUCTRICES DE GDNF COMME NOUVELLE THÉRAPEUTIQUE POSSIBLE DES TROUBLES NEUROPSYCHIATRIQUES
  申请人：UNIV COLUMBIA

  公开号：WO2013028999A1

  公开（公告）日：2013-02-28

  The invention provides a compound having the structure (I), wherein A is a substituted or unsubstituted ring; Z is present or absent and when present is (II), wherein n is 0, 1, 2, 3, or 4; Y is -(CR11R12)-, -NH(CR11R12)- or -O(CR11R12)- wherein R11 and R12 are each hydrogen or combine to form a carbonyl; and wherein R1 to R10 are herein as described.

  本发明提供了一种具有结构（I）的化合物，其中A是取代的或未取代的环；Z是否存在，如果存在则为（II），其中n为0，1，2，3或4；Y是-(CR11R12)-，-NH(CR11R12)-或-O(CR11R12)-，其中R11和R12分别是氢或结合形成一个羰基；以及其中R1至R10如本文所述。