cyclopentanecarboxylic acid {(S)-3-[5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl}amide | 871984-86-0

• 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: cyclopentanecarboxylic acid {(S)-3-[5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl}amide
• 英文别名: N-((S)-3-((3aR,6aS)-5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide；N-[(1S)-3-[(3aR,6aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide
• CAS: 871984-86-0
• 化学式: C₃₀H₃₉N₃O₂
• 分子量: 473.659
• InChiKey: KOSURTOZOCPWIN-VJGNERBWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  52.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N-((S)-3-((3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-1-phenylpropyl)cyclopentanecarboxamide 、 2,6-二甲基苯甲酸 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， 以 二氯甲烷 为溶剂， 生成 cyclopentanecarboxylic acid {(S)-3-[5-(2,6-dimethylbenzoyl)hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl}amide
  参考文献：
  名称：

  Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists

  摘要：

  Starting with a high-throughput screening lead, a novel series of CCR5 antagonists was developed utilizing an information-based approach. Improvement of pharmacokinetic properties for the series was pursued by SAR exploration of the lead template. The synthesis, SAR and biological profiles of the series are described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.095

文献信息

• Novel hexahydropyrrolo[3,4-c]pyrrole CCR5 antagonists
  作者：David M. Rotstein、Chris R. Melville、Fernando Padilla、Dick Cournoyer、Eun K. Lee、Remy Lemoine、Ann C. Petersen、Lina Q. Setti、Jutta Wanner、Lijing Chen、Lubov Filonova、David G. Loughhead、Jason Manka、Xiao-Fa Lin、Shelley Gleason、Surya Sankuratri、Changhua Ji、Andre deRosier、Marianna Dioszegi、Gabrielle Heilek、Andreas Jekle、Pamela Berry、Cheng-I Mau、Paul Weller

  DOI：10.1016/j.bmcl.2010.03.095

  日期：2010.5

  Starting with a high-throughput screening lead, a novel series of CCR5 antagonists was developed utilizing an information-based approach. Improvement of pharmacokinetic properties for the series was pursued by SAR exploration of the lead template. The synthesis, SAR and biological profiles of the series are described. (C) 2010 Elsevier Ltd. All rights reserved.