KCC2 blocker 1 | 1228439-36-8

• 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: KCC2 blocker 1
• 英文别名: benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate
• CAS: 1228439-36-8；1228439-71-1；1228439-73-3
• 化学式: C₂₂H₂₅NO₅S
• 分子量: 415.51
• InChiKey: XFXZWVGQXNFWDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  89.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  benzyl 1-acetylpyrrolidine-2-carboxylate 、 4-(methylsulfonyl)benzyl bromide 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 KCC2 blocker 1
  参考文献：
  名称：

  Benzyl prolinate derivatives as novel selective KCC2 blockers

  摘要：

  The discovery and optimization of a novel class of selective submicromolar KCC2 blockers is described. Details of synthesis and SAR are given together with ADME properties of selected compounds. A methylsulfone residue on the R(1) phenyl group improved the overall general pro. le of these prolinate derivatives. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.092

文献信息

• Benzyl prolinate derivatives as novel selective KCC2 blockers
  作者：Cécile Pégurier、Nathalie Bosman、Philippe Collart、Marie-Laure Delporte、Karine Leclercq、Sébastien Lengelé、Ananda Kumar Kanduluru、Stéphane Meunier、Nathalie Pacico、Lakshmana Rao Vadali、Alain Wagner、Christian Wolff、Laurent Provins

  DOI：10.1016/j.bmcl.2010.02.092

  日期：2010.4

  The discovery and optimization of a novel class of selective submicromolar KCC2 blockers is described. Details of synthesis and SAR are given together with ADME properties of selected compounds. A methylsulfone residue on the R(1) phenyl group improved the overall general pro. le of these prolinate derivatives. (C) 2010 Elsevier Ltd. All rights reserved.