2-(1,3-oxazepan-3-ylmethyl)-1H-pyrrole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧氮杂卓类
• 英文名称: 2-(1,3-oxazepan-3-ylmethyl)-1H-pyrrole
• 英文别名: 2-(1,3-Oxazepan-3-ylmethyl)-1h-pyrrole；3-(1H-pyrrol-2-ylmethyl)-1,3-oxazepane
• 化学式: C₁₀H₁₆N₂O
• 分子量: 180.25
• InChiKey: QSEDDFDMYNEBLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  28.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  吡咯 、 bis(1,3-oxazepan-3-yl)methane 在 zirconyl chloride octahydrate 作用下， 以 甲苯 为溶剂， 反应 6.0h， 以70%的产率得到2-(1,3-oxazepan-3-ylmethyl)-1H-pyrrole
  参考文献：
  名称：

  Skeletal Diversity in Catalytic Synthesis of (1,3-Oxazacycloalk-3-ylmethyl)-Substituted Pyrroles

  摘要：

  A series of bi- and trinuclear pyrrole derivatives was prepared by the 5 mol % ZrOCl2 center dot 8H(2)O-catalyzed CH-sp(2)-aminomethylation reaction of pyrrole with bis(1,3-oxazacycloalk-3-yl)methanes. The reaction proceeds at the positions 2, 5 or 2 of pyrrole depending on the amount of aminomethylating reagents obtained from formaldehyde and alpha,omega-amino alcohols (2-aminoethan-1-ol, 3-aminopropan-1-ol, 4-aminobutan-1-ol). The aminomethylation reaction of indole with bis(1,3-oxazolidin-3-yl)methane proceeds at the position 3. In the case of carbazole, N-aminomethylation proceeds under these conditions.

  DOI：

  10.1134/s1070363219090056

文献信息

• Skeletal Diversity in Catalytic Synthesis of (1,3-Oxazacycloalk-3-ylmethyl)-Substituted Pyrroles
  作者：V. R. Akhmetova、E. M. Bikbulatova、R. V. Kunakova、K. L. Ameta、A. G. Ibragimov

  DOI：10.1134/s1070363219090056

  日期：2019.9

  A series of bi- and trinuclear pyrrole derivatives was prepared by the 5 mol % ZrOCl2 center dot 8H(2)O-catalyzed CH-sp(2)-aminomethylation reaction of pyrrole with bis(1,3-oxazacycloalk-3-yl)methanes. The reaction proceeds at the positions 2, 5 or 2 of pyrrole depending on the amount of aminomethylating reagents obtained from formaldehyde and alpha,omega-amino alcohols (2-aminoethan-1-ol, 3-aminopropan-1-ol, 4-aminobutan-1-ol). The aminomethylation reaction of indole with bis(1,3-oxazolidin-3-yl)methane proceeds at the position 3. In the case of carbazole, N-aminomethylation proceeds under these conditions.