N'-(6-aminohexyl)-N'-(1,5-dioxa-9-thiaspiro[5.5]undecan-11-yl)hexane-1,6-diamine | 239064-15-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N'-(6-aminohexyl)-N'-(1,5-dioxa-9-thiaspiro[5.5]undecan-11-yl)hexane-1,6-diamine
• CAS: 239064-15-4
• 化学式: C₂₀H₄₁N₃O₂S
• 分子量: 387.63
• InChiKey: CATRZYAIBVFCIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  26
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  99
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N'-(6-aminohexyl)-N'-(1,5-dioxa-9-thiaspiro[5.5]undecan-11-yl)hexane-1,6-diamine 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以99%的产率得到3-[Bis-(6-amino-hexyl)-amino]-tetrahydro-thiopyran-4-one
  参考文献：
  名称：

  4-Heterocyclohexanone-Based Inhibitors of the Serine Protease Plasmin

  摘要：

  Three inhibitors that are based upon a 4-heterocyclohexanone nucleus were synthesized and evaluated for activity against the serine protease plasmin. Inhibitors of plasmin have potential as cancer chemotherapeutic agents that act by blocking both angiogenesis and metastasis. Inhibitor 1 has moderate activity against plasmin but shows good selectivity for this enzyme compared to other serine proteases including trypsin, thrombin, and kallikrein. Inhibitor 2 shows both good activity and selectivity for plasmin. Inhibitor 3, which does not incorporate an aminohexyl group that can interact with the S1 subsite, has poor activity. These results, along with previous work, demonstrate that the 4-heterocyclohexanone nucleus can effectively serve as the basis for designing inhibitors of both serine and cyst;eine proteases.

  DOI：

  10.1021/jm990110k
• 作为产物：
  描述：

  N-(6-羟基己基)氨基甲酸叔丁酯 在 aluminum oxide 、 三异丙基硅烷 、 茴香硫醚 、 水 、 三乙酰氧基硼氢化钠 、 pyridinium chlorochromate 、 三氟乙酸 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 反应 10.5h， 生成 N'-(6-aminohexyl)-N'-(1,5-dioxa-9-thiaspiro[5.5]undecan-11-yl)hexane-1,6-diamine
  参考文献：
  名称：

  4-Heterocyclohexanone-Based Inhibitors of the Serine Protease Plasmin

  摘要：

  Three inhibitors that are based upon a 4-heterocyclohexanone nucleus were synthesized and evaluated for activity against the serine protease plasmin. Inhibitors of plasmin have potential as cancer chemotherapeutic agents that act by blocking both angiogenesis and metastasis. Inhibitor 1 has moderate activity against plasmin but shows good selectivity for this enzyme compared to other serine proteases including trypsin, thrombin, and kallikrein. Inhibitor 2 shows both good activity and selectivity for plasmin. Inhibitor 3, which does not incorporate an aminohexyl group that can interact with the S1 subsite, has poor activity. These results, along with previous work, demonstrate that the 4-heterocyclohexanone nucleus can effectively serve as the basis for designing inhibitors of both serine and cyst;eine proteases.

  DOI：

  10.1021/jm990110k