2-oxocyclohexanecarboxylate | 18705-27-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-oxocyclohexanecarboxylate
• 英文别名: oxocyclohexane-2-carboxylate；2-oxocyclohexane-1-carboxylate
• CAS: 18705-27-6
• 化学式: C₇H₉O₃
• 分子量: 141.147
• InChiKey: POROIMOHDIEBBO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  57.2
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-oxocyclohexanecarboxylate 在 3-hydroxybutarate dehydrogenase 作用下， 生成 (-)-(1S)-cis-2(R)-hydroxycyclohexanecarboxylate
  参考文献：
  名称：

  Analogs for acetoacetate as an enzyme substrate. Stereochemical preferences

  摘要：

  DOI：

  10.1021/ja00394a070

文献信息

• Pyrazoloquinolinone derivatives as protein kinase C inhibitors
  申请人：——

  公开号：US20030130277A1

  公开（公告）日：2003-07-10

  This invention provides a compound of the formula (I): 1 or the pharmaceutically acceptable salts thereof wherein the dashed lines represent optional double bonds; C 1 , C 2 , C 3 and C 4 are carbon atom; R 1 is C 1-4 alkyl ; R 2 is H, amino, etc.; R 3 is H, halo-CH 2 —, C 2-8 alkyl or Q 1 -, wherein said C 2-8 alkyl is optionally substituted with up to 3 substituents selected from halo, C 1-3 alkyl, R 4 (R 5 )N, etc.; R 4 is H, C 1-7 alkyl, etc.; R 5 is H, C 1-7 alkyl, etc. ; R 6 and R 7 are independently selected from H and C 1-4 alkyl ; R 8 is aryl or heteroaryl ; Q 1 is a 4-12 membered monocyclic or bicyclic aromatic, partially saturated or fully saturated ring optionally containing up to 4 heteroatoms selected from O, N and S, and is optionally substituted with halo, C 1-4 alkyl, etc. ; Y 5 , Y 6 , Y 7 and Y 8 are hydrogen ; Y 1 , Y 2 , Y 3 and Y 4 are independently selected from hydrogen, halo, etc.; Q 2 is a 5-12 membered monocyclic or bicyclic aromatic, partially saturated or fully saturated ring optionally containing up to 3 heteroatoms selected from O, N and S, and is optionally substituted with halo, C 1-4 alkyl-, etc.; These compounds have protein kinase C inhibitory activity and thus are useful for the treatment of neuropathic pain, acute or chronic inflammatory pain, auditory deficiency (synaptic repair), or the like in mammalian, especially humans. This invention also provides a pharmaceutical composition comprising the above compound.

  该发明提供了式（I）的化合物或其药学上可接受的盐，其中虚线代表可选的双键；C1、C2、C3和C4是碳原子；R1是C1-4烷基；R2是H、氨基等；R3是H、卤代-CH2-、C2-8烷基或Q1-，其中所述的C2-8烷基可选地被选自卤、C1-3烷基、R4（R5）N等的3个取代基取代；R4是H、C1-7烷基等；R5是H、C1-7烷基等；R6和R7独立地选自H和C1-4烷基；R8是芳基或杂环芳基；Q1是4-12环成员的单环或双环芳香族、部分饱和或完全饱和环，可选地含有最多4个选自O、N和S的杂原子，并可选地被卤、C1-4烷基等取代；Y5、Y6、Y7和Y8是氢；Y1、Y2、Y3和Y4独立地选自氢、卤等；Q2是5-12环成员的单环或双环芳香族、部分饱和或完全饱和环，可选地含有最多3个选自O、N和S的杂原子，并可选地被卤、C1-4烷基等取代。这些化合物具有蛋白激酶C抑制活性，因此对哺乳动物，特别是人类的神经病理性疼痛、急性或慢性炎症性疼痛、听力缺陷（突触修复）等治疗非常有用。该发明还提供了包括上述化合物的制药组合物。
• COMPOSITIONS AND METHODS FOR MODULATING FXR
  申请人：Tully David C.

  公开号：US20130331349A1

  公开（公告）日：2013-12-12

  The present invention relates to compounds of Formula (I), a stereoisomer, enantiomer, a pharmaceutically acceptable salt or an amino acid conjugate thereof; wherein variables are as defined herein; and their pharmaceutical compositions, which are useful as modulators of the activity of Farnesiod X receptors (FXR).

  本发明涉及公式（I）的化合物，其立体异构体，对映异构体，药学上可接受的盐或其氨基酸结合物；其中变量如本文所定义；以及它们的药物组合物，可用作调节Farnesiod X受体（FXR）活性的调节剂。
• COMPOUNDS AND METHODS FOR MODULATING FXR
  申请人：Tully David C.

  公开号：US20150366856A1

  公开（公告）日：2015-12-24

  The present invention relates to compounds of Formula (I), a stereoisomer, enantiomer, a pharmaceutically acceptable salt or an amino acid conjugate thereof; wherein variables are as defined herein; and their pharmaceutical compositions, which are useful as modulators of the activity of Farnesiod X receptors (FXR).

  本发明涉及公式（I）的化合物，其立体异构体，对映异构体，药学上可接受的盐或其氨基酸结合物；其中变量如本文所定义；以及它们的药物组合物，其作为法尼索德X受体（FXR）活性调节剂是有用的。
• Calcilytic Compounds
  申请人：Ku Thomas Wen Fu

  公开号：US20090137557A1

  公开（公告）日：2009-05-28

  Novel calcilytic compounds, pharmaceutical compositions, methods of synthesis and methods of using them are provided.

  本发明提供了新型的钙离子受体拮抗剂化合物、制药组合物、合成方法和使用方法。
• Analogs for acetoacetate as an enzyme substrate. Stereochemical preferences
  作者：Steven A. Benner、Thomas Hellman Morton

  DOI：10.1021/ja00394a070

  日期：1981.2