((2R,3S,4S)-2-ethyl-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: ((2R,3S,4S)-2-ethyl-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone
• 英文别名: [(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
• 化学式: C₂₆H₂₈N₂O₂
• 分子量: 400.521
• InChiKey: RJDWQLQWIGSBFC-MQVPCNEGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ((2R,3S,4S)-2-ethyl-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone 、 碘甲烷 在 sodium hydride 作用下， 以 二甲基亚砜 为溶剂， 反应 0.08h， 生成 ((2R,3R,4S)-2-ethyl-3-methyl-4-(methyl(phenyl)amino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone
  参考文献：
  名称：

  Tetrahydro-4-quinolinamines identified as novel P2Y1 receptor antagonists

  摘要：

  High-throughput screening of the GSK compound collection against the P2Y1 receptor identified a novel series of tetrahydro-4-quinolinamine antagonists. Optimal substitution around the piperidine group was pivotal for ensuring activity. An exemplar analog from this series was shown to inhibit platelet aggregation. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.102
• 作为产物：
  描述：

  (2S, 3S, 4R)-2-ethyl-3-methyl-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine 、 对甲氧基苯甲酰氯 在 PS-N-methylmorpholine 作用下， 以 二氯甲烷 为溶剂， 生成 ((2R,3S,4S)-2-ethyl-3-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl)(4-methoxyphenyl)methanone
  参考文献：
  名称：

  Tetrahydro-4-quinolinamines identified as novel P2Y1 receptor antagonists

  摘要：

  High-throughput screening of the GSK compound collection against the P2Y1 receptor identified a novel series of tetrahydro-4-quinolinamine antagonists. Optimal substitution around the piperidine group was pivotal for ensuring activity. An exemplar analog from this series was shown to inhibit platelet aggregation. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.09.102

文献信息

• Tetrahydro-4-quinolinamines identified as novel P2Y1 receptor antagonists
  作者：Ángel I. Morales-Ramos、John S. Mecom、Terry J. Kiesow、Todd L. Graybill、Gregory D. Brown、Nambi V. Aiyar、Elizabeth A. Davenport、Lorena A. Kallal、Beth A. Knapp-Reed、Peng Li、Allyn T. Londregan、Dwight M. Morrow、Shobha Senadhi、Reema K. Thalji、Steve Zhao、Cynthia L. Burns-Kurtis、Joseph P. Marino

  DOI：10.1016/j.bmcl.2008.09.102

  日期：2008.12

  High-throughput screening of the GSK compound collection against the P2Y1 receptor identified a novel series of tetrahydro-4-quinolinamine antagonists. Optimal substitution around the piperidine group was pivotal for ensuring activity. An exemplar analog from this series was shown to inhibit platelet aggregation. (C) 2008 Elsevier Ltd. All rights reserved.