| 1265053-42-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• CAS: 1265053-42-6
• 化学式: C₁₇H₂₆N₂O₆
• 分子量: 354.403
• InChiKey: UTRLJTCPAUKFDF-UHFFFAOYSA-N

物化性质

• 沸点：
  537.5±50.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.88
• 重原子数：
  25.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  102.01
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 水 作用下， 以 乙腈 为溶剂， 反应 1.0h， 生成 3,5-二氧杂-2-,9-二氮杂螺[5.5]十一烷-9-羧酸叔丁酯
  参考文献：
  名称：

  In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II

  摘要：

  Spirocyclopropane- and spiroazetidine-substituted tetracycles 13D-E and 16A are described as orally active MK2 inhibitors. The spiroazetidine derivatives are potent MK2 inhibitors with IC(50) <3 nM and inhibit the release of TNF alpha (IC(50)<0.3 mu M) from hPBMCs and hsp27 phosphorylation in anisomycin stimulated THP-1 cells. The spirocyclopropane analogues are less potent against MK2 (IC(50) = 0.05-0.23 mu M), less potent in cells (IC(50)<1.1 mu M), but show good oral absorption. Compound 13E (100 mg/kg po; bid) showed oral activity in rAIA and mCIA, with significant reduction of swelling and histological score. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.023
• 作为产物：
  描述：

  在 sodium methylate 作用下， 以 甲苯 为溶剂， 反应 0.75h， 生成
  参考文献：
  名称：

  In vivo and in vitro SAR of tetracyclic MAPKAP-K2 (MK2) inhibitors. Part II

  摘要：

  Spirocyclopropane- and spiroazetidine-substituted tetracycles 13D-E and 16A are described as orally active MK2 inhibitors. The spiroazetidine derivatives are potent MK2 inhibitors with IC(50) <3 nM and inhibit the release of TNF alpha (IC(50)<0.3 mu M) from hPBMCs and hsp27 phosphorylation in anisomycin stimulated THP-1 cells. The spirocyclopropane analogues are less potent against MK2 (IC(50) = 0.05-0.23 mu M), less potent in cells (IC(50)<1.1 mu M), but show good oral absorption. Compound 13E (100 mg/kg po; bid) showed oral activity in rAIA and mCIA, with significant reduction of swelling and histological score. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.023