tert-butyl (4S,4aS,8aR)-4-(4-(4-nitrophenyl)piperazine-1-carbonyl)octahydroisoquinoline-2(1H)-carboxylate | 1221508-69-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl (4S,4aS,8aR)-4-(4-(4-nitrophenyl)piperazine-1-carbonyl)octahydroisoquinoline-2(1H)-carboxylate
• CAS: 1221508-69-5
• 化学式: C₂₅H₃₆N₄O₅
• 分子量: 472.585
• InChiKey: BJDFTGWLUHPDDW-YUXAGFNASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.92
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  96.23
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (4S,4aS,8aR)-4-(4-(4-nitrophenyl)piperazine-1-carbonyl)octahydroisoquinoline-2(1H)-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以82%的产率得到((4S,4aS,8aR)-decahydroisoquinolin-4-yl)(4-(4-nitrophenyl)piperazin-1-yl)methanone
  参考文献：
  名称：

  Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst3 receptor antagonists

  摘要：

  Starting from non-peptidic sst(1)-selective somatostatin receptor antagonists, first compounds with mixed sst(1)/sst(3) affinity were identified by directed structural modifications. Systematic optimization of these initial leads afforded novel, enantiomerically pure, highly potent and sst(3)-subtype selective somatostatin antagonists based on a (4S,4aS,8aR)-decahydroisoquinoline-4-carboxylic acid core moiety. These compounds can efficiently be synthesized and show promising PK properties in rodents. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.063
• 作为产物：
  描述：

  、 1-(4-硝基苯基)哌嗪 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl (4S,4aS,8aR)-4-(4-(4-nitrophenyl)piperazine-1-carbonyl)octahydroisoquinoline-2(1H)-carboxylate
  参考文献：
  名称：

  Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst3 receptor antagonists

  摘要：

  Starting from non-peptidic sst(1)-selective somatostatin receptor antagonists, first compounds with mixed sst(1)/sst(3) affinity were identified by directed structural modifications. Systematic optimization of these initial leads afforded novel, enantiomerically pure, highly potent and sst(3)-subtype selective somatostatin antagonists based on a (4S,4aS,8aR)-decahydroisoquinoline-4-carboxylic acid core moiety. These compounds can efficiently be synthesized and show promising PK properties in rodents. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.063