2-hydroxy-2-phenyl-heptanoic acid amide | 63002-06-2

• 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: 2-hydroxy-2-phenyl-heptanoic acid amide
• 英文别名: 2-Hydroxy-2-phenyl-heptansaeure-amid；(+/-)-2-Hydroxy-2-phenyl-heptanamid；2-Hydroxy-2-phenylheptanamide
• CAS: 63002-06-2
• 化学式: C₁₃H₁₉NO₂
• 分子量: 221.299
• InChiKey: PCKLNJIJZAGUKU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-hydroxy-2-phenyl-heptanoic acid amide 在 盐酸 作用下， 生成 2-羟基-2-苯基-庚酸
  参考文献：
  名称：

  5,5-Dialkyl-2,4-oxazolidinediones^1,2

  摘要：

  DOI：

  10.1021/ja01854a019
• 作为产物：
  描述：

  2-hydroxy-2-phenylheptanenitrile 在 盐酸 作用下， 以2.05 g的产率得到2-hydroxy-2-phenyl-heptanoic acid amide
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationship Studies for Hydantoins and Analogues as Voltage-Gated Sodium Channel Ligands

  摘要：

  We previously developed a preliminary 3-D QSAR model for the binding of 14 hydantoins to the neuronal voltage-gated sodium channel; this model was successful in designing,an effective non-hydantoin ligand. To further understand structural features that result in optimum binding. here we synthesized a variety of compound classes and evaluated their binding affinities to the neuronal voltage-gated sodium channel using the [H-3]-batrachotoxinin A 20-a-benzoate ([H-3]BTX-B) binding assay. In order to understand the importance of the hydantoin ring for good sodium channel binding, related non-hydantoins such as hydroxy amides, oxazolidinediones, hydroxy acids, and amino acids were included. Two major conclusions were drawn: (1) The hydantoin ring is not critical for compounds with long alkyl side chains, but it is important for compounds with shorter side chains. (2) Relative to Khodorov's pharmacophore. which contains two hydrophobic regions, a third hydrophobic region may enhance binding to provide nanomolar inhibitors.

  DOI：

  10.1021/jm040077o

文献信息

• [EN] FLUORO AND SULPHONYLAMINO CONTAINING 3,6-DISUBSTITUTED AZABICYCLO (3.1.0) HEXANE DERIVATIVES AS MUSCARINIC RECEPTOR ANTAGONISTS<br/>[FR] DERIVES D'AZABICYCLO(3.1.0)HEXANES 3,6-DISUBSTITUES CONTENANT FLUORO ET SULFONYLAMINO, UTILISES COMME ANTAGONISTES DES RECEPTEURS DE MUSCARINE
  申请人：RANBAXY LAB LTD

  公开号：WO2004018422A1

  公开（公告）日：2004-03-04

  This invention generally relates to the derivatives of novel 3,6 disubstituted azabicyclo[3.1.0] hexane's. The compounds of this invention are MUSCARINIC receptor antagonists which are useful, inter-ail for the treatment of various diseases of the respiratory, urinary and gastrointestinal systems mediated through MUSCARINIC receptors. The invention also relates to processes for the preparation of the compounds of the invention, pharmaceutical compositions containing the compounds of the present invention and the methods of treating the diseases mediated through MUSCARINIC receptors.

  本发明通常涉及新型3,6二取代的氮杂双环[3.1.0]己烷的衍生物。本发明的化合物是MUSCARINIC受体拮抗剂，可用于治疗通过MUSCARINIC受体介导的呼吸系统、泌尿系统和胃肠系统的各种疾病，因此在医学上具有广泛应用。本发明还涉及制备本发明化合物的方法、含有本发明化合物的制药组合物以及治疗通过MUSCARINIC受体介导的疾病的方法。
• MASHEVSKAYA M. S.; VAXRIN M. I., IZV. VUZOV. XIMIYA I XIM. TEXNOL., 1979, 22, HO 11, 1323-1326
  作者：MASHEVSKAYA M. S.、 VAXRIN M. I.

  DOI：——

  日期：——
• MASHEVSKAYA M. S.; PETYUNIN P. A., IZV. VYSSH. UCHEB. ZAVEDENIJ, XIMIYA I XIM. TEXNOL., 1977, 20, HO 2, 174-+
  作者：MASHEVSKAYA M. S.、 PETYUNIN P. A.

  DOI：——

  日期：——
• Phenyl alpha-acyloxyacetamide derivates and their therapeutic use
  申请人：Yu, Ruey J., Dr.

  公开号：EP0098743B1

  公开（公告）日：1988-09-28
• FLUORO AND SULPHONYLAMINO CONTAINING 3,6-DISUBSTITUTED AZABICYCLO[3.1.0]HEXANE DERIVATIVES AS MUSCARINIC RECEPTOR ANTAGONISTS
  申请人：RANBAXY LABORATORIES, LTD.

  公开号：EP1534675A1

  公开（公告）日：2005-06-01