methyl 2-(4-((4-methoxyphenyl)sulfonyl)-1,4-diazepan-1-yl)acetate | 1269499-80-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl 2-(4-((4-methoxyphenyl)sulfonyl)-1,4-diazepan-1-yl)acetate
• CAS: 1269499-80-0
• 化学式: C₁₅H₂₂N₂O₅S
• 分子量: 342.416
• InChiKey: CCNAXPGZQDXFNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.56
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  76.15
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 2-(4-((4-methoxyphenyl)sulfonyl)-1,4-diazepan-1-yl)acetate 在 水 、 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-) 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
  参考文献：
  名称：

  Solution-Phase Parallel Synthesis and SAR of Homopiperazinyl Analogs as Positive Allosteric Modulators of mGlu₄

  摘要：

  Using a functional high-throughput screening (HTS) and subsequent solution-phase parallel synthesis approach, we have discovered a novel series of positive allosteric modulators for mGlu(4), a G-protein coupled receptor. This series is comprised of a homopiperazine central core. The solution-phase parallel synthesis and SAP, of analogs derived from this series will be presented. This series of positive allosteric modulators of mGlu(4) provide critical research tools to further probe the mGlu(4)-mediated effects in Parkinson's disease.

  DOI：

  10.1021/co1000508
• 作为产物：
  描述：

  对甲氧基苯磺酰氯 在 盐酸 、 水 、 caesium carbonate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 乙腈 为溶剂， 生成 methyl 2-(4-((4-methoxyphenyl)sulfonyl)-1,4-diazepan-1-yl)acetate
  参考文献：
  名称：

  Solution-Phase Parallel Synthesis and SAR of Homopiperazinyl Analogs as Positive Allosteric Modulators of mGlu₄

  摘要：

  Using a functional high-throughput screening (HTS) and subsequent solution-phase parallel synthesis approach, we have discovered a novel series of positive allosteric modulators for mGlu(4), a G-protein coupled receptor. This series is comprised of a homopiperazine central core. The solution-phase parallel synthesis and SAP, of analogs derived from this series will be presented. This series of positive allosteric modulators of mGlu(4) provide critical research tools to further probe the mGlu(4)-mediated effects in Parkinson's disease.

  DOI：

  10.1021/co1000508