tert-butyl 1-benzyl-3-(4-(tert-butyl)phenyl)-1,4,6,7-tetrahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate | 1266218-37-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: tert-butyl 1-benzyl-3-(4-(tert-butyl)phenyl)-1,4,6,7-tetrahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate
• CAS: 1266218-37-4
• 化学式: C₂₉H₃₆N₂O₂
• 分子量: 444.617
• InChiKey: MBGZAHKGTSHLMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.79
• 重原子数：
  33.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  34.47
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 1-benzyl-3-(4-(tert-butyl)phenyl)-1,4,6,7-tetrahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate 在 盐酸 作用下， 以 甲醇 、 乙醚 、 二氯甲烷 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  Novel tetrahydropyrido[3,2-c]pyrroles as 5-HT7 antagonists

  摘要：

  The synthesis and SAR for a novel series of tetrahydropyrido[3,2-c]pyrroles is described. Optimization of the pendant aryl ring lead to high binding affinity at the 5-HT7 receptor when small lipophilic groups were placed in the para position. Modification of the N-benzyl group and secondary amine were not well tolerated. A representative set of compounds was shown to be functional antagonists of the 5-HT7 receptor. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.078
• 作为产物：
  描述：

  tert-butyl 4-(benzylimino)piperidine-1-carboxylate 、 1-叔丁基-4-(2-硝基乙烯基)苯 以 乙醇 、 甲苯 为溶剂， 反应 24.0h， 生成 tert-butyl 1-benzyl-3-(4-(tert-butyl)phenyl)-1,4,6,7-tetrahydro-5H-pyrrolo[3,2-c]pyridine-5-carboxylate
  参考文献：
  名称：

  Novel tetrahydropyrido[3,2-c]pyrroles as 5-HT7 antagonists

  摘要：

  The synthesis and SAR for a novel series of tetrahydropyrido[3,2-c]pyrroles is described. Optimization of the pendant aryl ring lead to high binding affinity at the 5-HT7 receptor when small lipophilic groups were placed in the para position. Modification of the N-benzyl group and secondary amine were not well tolerated. A representative set of compounds was shown to be functional antagonists of the 5-HT7 receptor. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.078