methyl 2-oxo-2-{2-[(4-phenylbutyl)oxycarbonyl]perhydropyridazin-1-yl}acetate | 340256-14-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl 2-oxo-2-{2-[(4-phenylbutyl)oxycarbonyl]perhydropyridazin-1-yl}acetate
• 英文别名: methyl 2-oxo-2-{2-[(4-phenylbutyl)oxy-carbonyl]perhydropyridazinyl} acetate；Methyl tetrahydro-I+/--oxo-2-[(4-phenylbutoxy)carbonyl]-1-pyridazineacetate；4-phenylbutyl 2-(2-methoxy-2-oxoacetyl)diazinane-1-carboxylate
• CAS: 340256-14-6
• 化学式: C₁₈H₂₄N₂O₅
• 分子量: 348.399
• InChiKey: BKXIHTUBARXILA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.16
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  76.15
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  magnesium,2-methylbutane,bromide 、 methyl 2-oxo-2-{2-[(4-phenylbutyl)oxycarbonyl]perhydropyridazin-1-yl}acetate 以 四氢呋喃 为溶剂， 反应 4.0h， 以73%的产率得到4-Phenylbutyl 2-(3,3-dimethyl-2-oxopentanoyl)diazinane-1-carboxylate
  参考文献：
  名称：

  Synthesis, molecular modeling and biological evaluation of aza-proline and aza-pipecolic derivatives as FKBP12 ligands and their in vivo neuroprotective effects

  摘要：

  Nonimmunosuppressant ligands, exemplified by GPI 1046 (1), for the peptidyl-prolyl isomerase FKBP12 have been found to unexpectedly possess powerful neuroprotective and neuroregenerative effects in vitro and in vivo. We have extensively explored the therapeutic utility of FKBP12 ligands based on analogues of proline and pipecolic acid. As part of our ongoing program to explore novel structural classes of FKBP12 ligands, we herein wish to report a new class of FKBP12 ligands containing aza-proline and aza-pipecolic acid analogues. Details of the synthetic studies, together with biological activity will be presented. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00478-4
• 作为产物：
  描述：

  4-苯基丁醇 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 methyl 2-oxo-2-{2-[(4-phenylbutyl)oxycarbonyl]perhydropyridazin-1-yl}acetate
  参考文献：
  名称：

  Synthesis, molecular modeling and biological evaluation of aza-proline and aza-pipecolic derivatives as FKBP12 ligands and their in vivo neuroprotective effects

  摘要：

  Nonimmunosuppressant ligands, exemplified by GPI 1046 (1), for the peptidyl-prolyl isomerase FKBP12 have been found to unexpectedly possess powerful neuroprotective and neuroregenerative effects in vitro and in vivo. We have extensively explored the therapeutic utility of FKBP12 ligands based on analogues of proline and pipecolic acid. As part of our ongoing program to explore novel structural classes of FKBP12 ligands, we herein wish to report a new class of FKBP12 ligands containing aza-proline and aza-pipecolic acid analogues. Details of the synthetic studies, together with biological activity will be presented. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00478-4

文献信息

• Aza compounds, pharmaceutical compositions and methods of use
  申请人：——

  公开号：US20020028814A1

  公开（公告）日：2002-03-07

  The present invention relates to N-substituted cyclic aza compounds, pharmaceutical compositions comprising such compounds, and methods of their use for effecting neuronal activities.

  本发明涉及N-取代的环状氮杂化合物，包括这种化合物的药物组合物，以及利用这些化合物影响神经元活动的方法。