N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide | 1309839-66-4

• 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-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
• CAS: 1309839-66-4
• 化学式: C₄₅H₆₂N₄O₆S
• 分子量: 787.076
• InChiKey: DNVDKAWXAWHRBJ-HIJQYJRJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  56
• 可旋转键数：
  21
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  160
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  (R)-N,N-diisopropyl-3-(2-benzyloxy-5-formylphenyl)-3-phenylpropanamine 在 吡啶 、 palladium on carbon 、 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 potassium hydroxide 作用下， 以 水 、 溶剂黄146 为溶剂， 生成 N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
  参考文献：
  名称：

  Inhalation by design: Dual pharmacology β-2 agonists/M3 antagonists for the treatment of COPD

  摘要：

  This paper describes the successful design and development of dual pharmacology beta-2 agonists-M3 antagonists, for the treatment of chronic obstructive pulmonary disorder using the principles of 'inhalation by design'. A key feature of this work is the combination of balanced potency and pharmacodynamic duration with desirable pharmacokinetic and material properties, whilst keeping synthetic complexity to a minimum. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.132

文献信息

• Inhalation by design: Dual pharmacology β-2 agonists/M3 antagonists for the treatment of COPD
  作者：Lyn H. Jones、Helen Baldock、Mark E. Bunnage、Jane Burrows、Nick Clarke、Michele Coghlan、David Entwistle、David Fairman、Neil Feeder、Craig Fulton、Laura Hilton、Kim James、Rhys M. Jones、Amy S. Kenyon、Stuart Marshall、Sandra D. Newman、Rachel Osborne、Sheena Patel、Matthew D. Selby、Emilio F. Stuart、Michael A. Trevethick、Karen N. Wright、David A. Price

  DOI：10.1016/j.bmcl.2010.10.132

  日期：2011.5

  This paper describes the successful design and development of dual pharmacology beta-2 agonists-M3 antagonists, for the treatment of chronic obstructive pulmonary disorder using the principles of 'inhalation by design'. A key feature of this work is the combination of balanced potency and pharmacodynamic duration with desirable pharmacokinetic and material properties, whilst keeping synthetic complexity to a minimum. (C) 2010 Elsevier Ltd. All rights reserved.