N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methylbenzamide | 226226-65-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methylbenzamide
• CAS: 226226-65-9
• 化学式: C₂₁H₂₄ClN₃O₂
• 分子量: 385.893
• InChiKey: QDQIMFROIBVZCR-LJQANCHMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (R)-1-(4-chlorobenzyl)-3-(glycylamino)pyrrolidine 、 对甲基苯甲酸 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methylbenzamide
  参考文献：
  名称：

  Potent antagonists of the CCR2b receptor. Part 3: SAR of the (R)-3-aminopyrrolidine series

  摘要：

  SAR studies were conducted around lead compound 1 using high-throughput parallel solution and solid phase synthesis. Our lead optimization efforts led to the identification of several CCR2b antagonists with potent activity in both binding and functional assays [Compound 71 CCR2b Binding IC50 3.2 nM; MCP-1-Induced Chemotaxis IC50 0.83 nM; Ca2+ Flux IC50 7.5 nM]. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.015

文献信息

• Potent antagonists of the CCR2b receptor. Part 3: SAR of the (R)-3-aminopyrrolidine series
  作者：Wilna J. Moree、Ken-ichiro Kataoka、Michele M. Ramirez-Weinhouse、Tatsuki Shiota、Minoru Imai、Takaharu Tsutsumi、Masaki Sudo、Noriaki Endo、Yumiko Muroga、Takahiko Hada、Dewey Fanning、John Saunders、Yoshinori Kato、Peter L. Myers、Christine M. Tarby

  DOI：10.1016/j.bmcl.2008.02.015

  日期：2008.3

  SAR studies were conducted around lead compound 1 using high-throughput parallel solution and solid phase synthesis. Our lead optimization efforts led to the identification of several CCR2b antagonists with potent activity in both binding and functional assays [Compound 71 CCR2b Binding IC50 3.2 nM; MCP-1-Induced Chemotaxis IC50 0.83 nM; Ca2+ Flux IC50 7.5 nM]. (C) 2008 Elsevier Ltd. All rights reserved.