5-oxo-2,2-diphenylpentanenitrile | 93315-29-8

• 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: 5-oxo-2,2-diphenylpentanenitrile
• 英文别名: 2,2-Diphenyl-glutar-5-aldehyd-saeure-1-nitril；4-Formyl-2,2-diphenyl-butyronitril；5-Oxo-2,2-diphenyl-valeronitril
• CAS: 93315-29-8
• 化学式: C₁₇H₁₅NO
• 分子量: 249.312
• InChiKey: WTIFLMCRJQJWLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-oxo-2,2-diphenylpentanenitrile 在 lithium aluminium tetrahydride 作用下， 以 乙醚 为溶剂， 反应 3.0h， 生成 5-hydroxy-2,2-diphenylpentanenitrile
  参考文献：
  名称：

  Bellucci; Teodori; Gualtieri, Farmaco, Edizione Scientifica, 1985, vol. 40, # 10, p. 730 - 744

  摘要：

  DOI：
• 作为产物：
  描述：

  二苯乙腈 在 盐酸 、 sodium amide 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 反应 8.0h， 生成 5-oxo-2,2-diphenylpentanenitrile
  参考文献：
  名称：

  Bellucci; Teodori; Gualtieri, Farmaco, Edizione Scientifica, 1985, vol. 40, # 10, p. 730 - 744

  摘要：

  DOI：

文献信息

• Inhalation by Design: Novel Tertiary Amine Muscarinic M₃ Receptor Antagonists with Slow Off-Rate Binding Kinetics for Inhaled Once-Daily Treatment of Chronic Obstructive Pulmonary Disease
  作者：Paul A. Glossop、Christine A. L. Watson、David A. Price、Mark E. Bunnage、Donald S. Middleton、Anthony Wood、Kim James、Dannielle Roberts、Ross S. Strang、Michael Yeadon、Christelle Perros-Huguet、Nicholas P. Clarke、Michael A. Trevethick、Ian Machin、Emilio F. Stuart、Steven M. Evans、Anthony C. Harrison、David A. Fairman、Balaji Agoram、Jane L. Burrows、Neil Feeder、Craig K. Fulton、Barry R. Dillon、David A. Entwistle、Fiona J. Spence

  DOI：10.1021/jm200884j

  日期：2011.10.13

  A novel tertiary amine series of potent muscarinic M-3 receptor antagonists are described that exhibit potential as inhaled long-acting bronchodilators for the treatment of chronic obstructive pulmonary disease. Geminal dimethyl functionality present in this series of compounds confers very long dissociative half-life (slow off-rate) from the M-3 receptor that mediates very long-lasting smooth muscle relaxation in guinea pig tracheal strips. Optimization of pharmacokinetic properties was achieved by combining rapid oxidative clearance with targeted introduction of a phenolic moiety to secure rapid glucuronidation. Together, these attributes minimize systemic exposure following inhalation, mitigate potential drug-drug interactions, and reduce systemically mediated adverse events. Compound 47 (PP-3635659) is identified as a Phase II clinical candidate from this series with in vivo duration of action studies confirming its potential for once-daily use in humans.
• BELLUCCI, C.;TEODORI, E.;GUALTIERI, F.;PIACENZA, G., FARMACO. ED. SCI., 1985, 40, N 10, 730-744
  作者：BELLUCCI, C.、TEODORI, E.、GUALTIERI, F.、PIACENZA, G.

  DOI：——

  日期：——
• Bellucci; Teodori; Gualtieri, Farmaco, Edizione Scientifica, 1985, vol. 40, # 10, p. 730 - 744
  作者：Bellucci、Teodori、Gualtieri

  DOI：——

  日期：——