2,7-Dioxo-1,2,3,4,4a,5,6,7-octahydroquinoline | 1128-75-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 2,7-Dioxo-1,2,3,4,4a,5,6,7-octahydroquinoline
• 英文别名: 4,4a,5,6-tetrahydro-1H,3H-quinoline-2,7-dione；4,4A,5,6-tetrahydro-1H,3H-chinolin-2,7-dion；2,7(1H,3H)-Quinolinedione, 4,4a,5,6-tetrahydro-；1,3,4,4a,5,6-hexahydroquinoline-2,7-dione
• CAS: 1128-75-2
• 化学式: C₉H₁₁NO₂
• 分子量: 165.192
• InChiKey: MFWOXBUOHLCERA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  46.2
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2,7-Dioxo-1,2,3,4,4a,5,6,7-octahydroquinoline 在 rhodium on alumina lithium aluminium tetrahydride 、 氢气 、 对甲苯磺酸 作用下， 以 乙醚 、 乙醇 、 苯 为溶剂， 25.0 ℃ 、4.41 MPa 条件下， 生成 cis-Octahydro-7 (1H)-chinolon-7-ethylenketal
  参考文献：
  名称：

  Momose,T. et al., Chemical and pharmaceutical bulletin, 1977, vol. 25, p. 1797 - 1802

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-bis-(2-cyano-ethyl)-acetoacetic acid ethyl ester 在 硫酸 、 水 作用下， 生成 2,7-Dioxo-1,2,3,4,4a,5,6,7-octahydroquinoline
  参考文献：
  名称：

  The Action of Sulfuric Acid on γ-Acetylpimelonitriles¹

  摘要：

  DOI：

  10.1021/ja01157a092

文献信息

• Theoretical and Experimental Studies of Asymmetric Organozinc Additions to Benzaldehyde Catalyzed by Flexible and Constrained γ-Amino Alcohols
  作者：Manoranjan Panda、Puay-Wah Phuan、Marisa C. Kozlowski

  DOI：10.1021/jo0262210

  日期：2003.1.1

  The cis-decalin based gamma-amino alcohols, 1-5, were synthesized, resolved, and employed as catalysts in the addition of organozincs to benzaldehyde. Despite large facial differentiation in the RZn adducts of the ligands, the enantioselectivities were found to be moderate. Transition structure calculations were done using several quantum chemical methods to examine the underlying causes of the selectivity for three gamma-amino alcohols, 1, 2, and 3. The tricyclic mu-oxo (6/4/4), rather than the bicyclic six-membered (6/6), transition structures were found to explain the observed enantioselectivity for 2 and 3. MP2 calculations gave the best correlation to the experimental results compared to B3LYP and HIP calculations. The conformational flexibility of the chiral ligands was found to be an important factor in the selectivity.
• MOMOSE T.; UCHIDA S.; KINOSHITA M.; IMANISHI T., CHEM. AND PHARM. BULL. <CPBT-AL>, 1977, 25, NO 7, 1797-1802
  作者：MOMOSE T.、 UCHIDA S.、 KINOSHITA M.、 IMANISHI T.

  DOI：——

  日期：——
• [EN] CYCLIC AMIDINE ANALOGS AS INHIBITORS OF NITRIC OXIDE SYNTHASE<br/>[FR] ANALOGUES D'AMIDINES CYCLIQUES UTILISES COMME INHIBITEURS DE LA MONOXYDE D'AZOTE SYNTHETASE
  申请人：MERCK & CO., INC.

  公开号：WO1996014844A1

  公开（公告）日：1996-05-23

  (EN) Disclosed herein are the heterocyclic compounds and pharmaceutically acceptable salts thereof which have been found to be useful in the treatment of nitric oxide synthase mediated diseases and disorders.(FR) L'invention concerne des composés hétérocycliques et des sels pharmaceutiquement acceptables de ceux-ci qui se sont montrés utilesdans le traitement des maladies et des troubles liés à la monoxyde d'azote synthétase.
• The Action of Sulfuric Acid on γ-Acetylpimelonitriles¹
  作者：C. F. Koelsch、H. M. Walker

  DOI：10.1021/ja01157a092

  日期：1950.1
• Momose,T. et al., Chemical and pharmaceutical bulletin, 1977, vol. 25, p. 1797 - 1802
  作者：Momose,T. et al.

  DOI：——

  日期：——