(2S,3aS,7aS)-1--(R)-alanyl>-2-carboxyperhydroindole | 145513-37-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,3aS,7aS)-1--(R)-alanyl>-2-carboxyperhydroindole
• 英文别名: (2S,3aS,7aS)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]azaniumyl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
• CAS: 145513-37-7
• 化学式: C₁₉H₃₂N₂O₅
• 分子量: 368.473
• InChiKey: IPVQLZZIHOAWMC-YXMSTPNBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  95.9
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (2S, 3aS, 7aS) 2-t.butoxycarbonyl perhydroindole 、 N-<1(S)-carbethoxybutyl>-(R)-alanine hydrochloride 在 1-羟基苯并三唑 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 以51.8%的产率得到(2S,3aS,7aS)-1--(R)-alanyl>-2-carboxyperhydroindole
  参考文献：
  名称：

  Configuration and preferential solid-state conformations of perindoprilat (S-9780). Comparison with the crystal structures of other ACE inhibitors and conclusions related to structure-activity relationships

  摘要：

  The conformation of perindoprilat, an antihypertensive drug, is studied in the solid state by X-ray analysis. The resolution of its structure reveals important analogies between its observed conformation and that of several ACE inhibitors of the same family. This comparison points out a constant relative orientation of the functional groups, regardless of the molecular environment. This angular constancy appears to us as not being accidental and is a good argument for the spatial design of the ACE binding site. Although ACE is a carboxydipeptidase, the binding site may not contain two but one unique hydrophobic pocket receiving the C-terminal end of the inhibitors.

  DOI：

  10.1021/jm00106a030

文献信息

• NEUROGENESIS BY MODULATING ANGIOTENSIN
  申请人：Barlow Carolee

  公开号：US20080167291A1

  公开（公告）日：2008-07-10

  The instant disclosure describes methods for treating diseases and conditions of the central and peripheral nervous system by stimulating or increasing neurogenesis. The invention includes compositions and methods based on modulation angiotensin activity to stimulate or activate the formation of new nerve cells.
• MODULATION OF NEUROGENESIS WITH GABA AGENTS AND GABA ANALOGS
  申请人：BARLOW Carrolee

  公开号：US20110046090A1

  公开（公告）日：2011-02-24

  The instant disclosure describes methods for treating diseases and conditions of the central and peripheral nervous system by stimulating or increasing neurogenesis. The disclosure includes compositions and methods based on use of a GABA agent or GABA analog, in combination with one or more other neurogenic agents, to stimulate or activate the formation of new nerve cells.
• US7858611B2
  申请人：——

  公开号：US7858611B2

  公开（公告）日：2010-12-28
• Configuration and preferential solid-state conformations of perindoprilat (S-9780). Comparison with the crystal structures of other ACE inhibitors and conclusions related to structure-activity relationships
  作者：Claudine Pascard、Jean Guilhem、Michel Vincent、Georges Remond、Bernard Portevin、Michel Laubie

  DOI：10.1021/jm00106a030

  日期：1991.2

  The conformation of perindoprilat, an antihypertensive drug, is studied in the solid state by X-ray analysis. The resolution of its structure reveals important analogies between its observed conformation and that of several ACE inhibitors of the same family. This comparison points out a constant relative orientation of the functional groups, regardless of the molecular environment. This angular constancy appears to us as not being accidental and is a good argument for the spatial design of the ACE binding site. Although ACE is a carboxydipeptidase, the binding site may not contain two but one unique hydrophobic pocket receiving the C-terminal end of the inhibitors.