(3-(4-isopropylpiperazin-1-ylsulfonyl)-4-methylphenyl)(octahydroisoquinolin-2(1H)-yl)methanone | 1021298-20-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: (3-(4-isopropylpiperazin-1-ylsulfonyl)-4-methylphenyl)(octahydroisoquinolin-2(1H)-yl)methanone
• 英文别名: 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[4-methyl-3-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]methanone
• CAS: 1021298-20-3
• 化学式: C₂₄H₃₇N₃O₃S
• 分子量: 447.642
• InChiKey: JJZMAUGBAQWGNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  69.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-异丙基哌嗪 、 2-methyl-5-(decahydro-isoquinoline-2-carbonyl)-benzenesulfonyl chloride 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 生成 (3-(4-isopropylpiperazin-1-ylsulfonyl)-4-methylphenyl)(octahydroisoquinolin-2(1H)-yl)methanone
  参考文献：
  名称：

  Arylsulfonamide CB2 receptor agonists: SAR and optimization of CB2 selectivity

  摘要：

  A high-throughput screening campaign resulted in the discovery of a highly potent dual cannabinoid receptor 1 (CB1) and 2 (CB2) agonist. Following a thorough SAR exploration, a series of selective CB2 full agonists were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.042

文献信息

• Arylsulfonamide CB2 receptor agonists: SAR and optimization of CB2 selectivity
  作者：Monika Ermann、Doris Riether、Edward R. Walker、Innocent F. Mushi、James E. Jenkins、Beatriz Noya-Marino、Mark L. Brewer、Malcolm G. Taylor、Patricia Amouzegh、Stephen P. East、Brian W. Dymock、Mark J. Gemkow、Andreas F. Kahrs、Andreas Ebneth、Sabine Löbbe、Kathy O’Shea、Daw-Tsun Shih、David Thomson

  DOI：10.1016/j.bmcl.2008.01.042

  日期：2008.3

  A high-throughput screening campaign resulted in the discovery of a highly potent dual cannabinoid receptor 1 (CB1) and 2 (CB2) agonist. Following a thorough SAR exploration, a series of selective CB2 full agonists were identified. (C) 2008 Elsevier Ltd. All rights reserved.