(5-(tert-butyl)-1,3,4-oxadiazol-2-yl)((2S,4S)-4-fluoropyrrolidin-2-yl)methanone | 1036430-32-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (5-(tert-butyl)-1,3,4-oxadiazol-2-yl)((2S,4S)-4-fluoropyrrolidin-2-yl)methanone
• CAS: 1036430-32-6
• 化学式: C₁₁H₁₆FN₃O₂
• 分子量: 241.265
• InChiKey: YGMVUQQFJOVTAX-BQBZGAKWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.25
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  68.02
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (5-(tert-butyl)-1,3,4-oxadiazol-2-yl)((2S,4S)-4-fluoropyrrolidin-2-yl)methanone 在 potassium carbonate 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (2S,4S)-2-(2-hydroxy-1,1-dimethyl-ethylamino)-1-[4-fluoro-2-(5-tert-butyl-[1,3,4]oxadiazole-2-carbonyl)-pyrrolidine-1-yl]-ethanone
  参考文献：
  名称：

  Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: Oxadiazolyl ketones

  摘要：

  Synthesis of a novel series of DPPIV inhibitors with 1,2,4- and 1,3,4-oxadiazolyl ketone derivatives and its structure-activity relationships are discussed. Compound 18h showed good inhibitory activity against DPPIV and favorable pharmacokinetic properties. In vivo pharmacodynamic efficacy and co-crystal structure of compound 18h with DPPIV is also described. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.046
• 作为产物：
  描述：

  tert-butyl-(2S,4S)-2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)carbonyl]-4-fluoropyrrolidine-1-carboxylate 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 (5-(tert-butyl)-1,3,4-oxadiazol-2-yl)((2S,4S)-4-fluoropyrrolidin-2-yl)methanone
  参考文献：
  名称：

  Synthesis, SAR, and X-ray structure of novel potent DPPIV inhibitors: Oxadiazolyl ketones

  摘要：

  Synthesis of a novel series of DPPIV inhibitors with 1,2,4- and 1,3,4-oxadiazolyl ketone derivatives and its structure-activity relationships are discussed. Compound 18h showed good inhibitory activity against DPPIV and favorable pharmacokinetic properties. In vivo pharmacodynamic efficacy and co-crystal structure of compound 18h with DPPIV is also described. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.046