| 1312082-00-0

• 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
• CAS: 1312082-00-0
• 化学式: C₁₃H₁₆ClNO₃
• 分子量: 269.728
• InChiKey: OZQSJOVMNBKLFH-RYUDHWBXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  47.56
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以5%的产率得到(2S,4S)-4-[(4-chlorobenzyl)oxy]-pyrrolidine-2-carboxylic acid
  参考文献：
  名称：

  Part 2: Design, synthesis and evaluation of hydroxyproline-derived α2δ ligands

  摘要：

  Conformational constraint has been used to design a potent series of alpha(2)delta ligands derived from the readily available starting material (2S,4R)-hydroxy-L-proline. The ligands have improved physicochemistry and potency compared to their linear counterparts (described in our earlier publication) and the lead compound has been progressed to clinical development. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.056
• 作为产物：
  描述：

  (2S,4S)-4-(4-chloro-benzyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以94%的产率得到
  参考文献：
  名称：

  Part 2: Design, synthesis and evaluation of hydroxyproline-derived α2δ ligands

  摘要：

  Conformational constraint has been used to design a potent series of alpha(2)delta ligands derived from the readily available starting material (2S,4R)-hydroxy-L-proline. The ligands have improved physicochemistry and potency compared to their linear counterparts (described in our earlier publication) and the lead compound has been progressed to clinical development. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.056