(1,9-bis(4-chlorophenyl)3,7-dimethyl-3,4,5,6,7,10-hexahydrodipyrazolo[3,4-d:4',3'-g][1,3]diazocine-5,10-diyl)bis(phenylmethanone) | 1610410-96-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (1,9-bis(4-chlorophenyl)3,7-dimethyl-3,4,5,6,7,10-hexahydrodipyrazolo[3,4-d:4',3'-g][1,3]diazocine-5,10-diyl)bis(phenylmethanone)
• CAS: 1610410-96-2
• 化学式: C₃₆H₂₈Cl₂N₆O₂
• 分子量: 647.563
• InChiKey: JJUJIWDYLDTQJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.86
• 重原子数：
  46.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  93.84
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  3,4-二羟基苯乙酮 、 3-(4-氯苯基)-1-甲基-1H-吡唑-5-胺 在 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 以70%的产率得到(1,9-bis(4-chlorophenyl)3,7-dimethyl-3,4,5,6,7,10-hexahydrodipyrazolo[3,4-d:4',3'-g][1,3]diazocine-5,10-diyl)bis(phenylmethanone)
  参考文献：
  名称：

  Domino Reaction of Arylglyoxals with Pyrazol-5-amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes, and Pyrroles

  摘要：

  New multicomponent domino reactions of arylglyoxals with pyrazol-5-amines have been established, providing selective access to unprecedented pyrazolo-fused 1,7-naphthyridines, 1,3-diazocanes, and pyrroles (up to 52 examples). The unreported dipyrazolo-fused 1,7-naphthyridines were regioselectively synthesized through a special double [3 + 2 + 1] heteroannulation accompanied by direct C C formation between two electrophilic sites of arylglyoxals. The unusual [3 + 3 + 1 + 1] cyclization resulted in 20 examples of novel dipyrazolo-fused 1,3-diazocanes, whereas pyrrolo[2,3-c]pyrazoles were obtained in good yields by varying arylglyoxals 1 and pyrazol-5-amines 2 in the ratio 1:2. Mechanisms of formation of these three new types of heterocycles are also proposed.

  DOI：

  10.1021/jo500823z