| 1310416-86-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• CAS: 1310416-86-4
• 化学式: C₁₅H₂₅N₃O₂S
• 分子量: 311.448
• InChiKey: SKMRGFVMLXLHQT-GFCCVEGCSA-N

物化性质

• 沸点：
  415.2±55.0 °C(predicted)
• 密度：
  1.167±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.04
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  54.46
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 甲醇 作用下， 以 1,4-二氧六环 为溶剂， 生成 N-propan-2-yl-4-[(2R)-pyrrolidin-2-yl]-1,3-thiazol-2-amine
  参考文献：
  名称：

  2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors

  摘要：

  TNF-alpha converting enzyme (TACE) inhibitors are promising agents to treat inflammatory disorders and cancer. We have investigated novel tartrate diamide TACE inhibitors where the tartrate core binds to zinc in a unique tridentate fashion. Incorporating (R)-2-(2-N-alkylaminothiazol-4-yl)pyrrolidines into the left hand side amide of the tartrate scaffold led to the discovery of potent and selective TACE inhibitors, some of which exhibited good rat oral bioavailability. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.01.002
• 作为产物：
  描述：

  Boc-D-脯氨酸甲酯 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors

  摘要：

  TNF-alpha converting enzyme (TACE) inhibitors are promising agents to treat inflammatory disorders and cancer. We have investigated novel tartrate diamide TACE inhibitors where the tartrate core binds to zinc in a unique tridentate fashion. Incorporating (R)-2-(2-N-alkylaminothiazol-4-yl)pyrrolidines into the left hand side amide of the tartrate scaffold led to the discovery of potent and selective TACE inhibitors, some of which exhibited good rat oral bioavailability. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.01.002