methyl 2-((tert-butoxycarbonyl)amino)-5-(4-cyanophenyl)-5-oxopentanoate | 896731-57-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl 2-((tert-butoxycarbonyl)amino)-5-(4-cyanophenyl)-5-oxopentanoate
• CAS: 896731-57-0
• 化学式: C₁₈H₂₂N₂O₅
• 分子量: 346.383
• InChiKey: FFRLITCECHSEME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.59
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  105.49
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 2-((tert-butoxycarbonyl)amino)-5-(4-cyanophenyl)-5-oxopentanoate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  2,5-Disubstituted pyrrolidine carboxylates as potent, orally active sphingosine-1-phosphate (S1P) receptor agonists

  摘要：

  A series of 2,5-cis-disubstituted pyrrolidines were synthesized and evaluated as SIP receptor agonists. Compounds 15-21 were identified with good selectivity over SIP3 Which lowered circulating lymphocytes after oral administration in mice. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2006.03.038
• 作为产物：
  描述：

  1-(叔丁基)2-甲基5-氧吡咯烷-1,2-二羧酸酯 、 (4-氰基苯基)氯化镁 生成 methyl 2-((tert-butoxycarbonyl)amino)-5-(4-cyanophenyl)-5-oxopentanoate
  参考文献：
  名称：

  2,5-Disubstituted pyrrolidine carboxylates as potent, orally active sphingosine-1-phosphate (S1P) receptor agonists

  摘要：

  A series of 2,5-cis-disubstituted pyrrolidines were synthesized and evaluated as SIP receptor agonists. Compounds 15-21 were identified with good selectivity over SIP3 Which lowered circulating lymphocytes after oral administration in mice. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2006.03.038