1-(羟基甲基)环己烷-1-乙酸 | 7491-42-1

• 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
• 中文名称: 1-(羟基甲基)环己烷-1-乙酸
• 英文名称: 1-(hydroxymethyl)cyclohexaneacetic acid
• 英文别名: 3,3-Pentamethylen-4-hydroxybuttersaeure；hexacyclonate；Hexacyclonic acid；2-[1-(hydroxymethyl)cyclohexyl]acetic acid
• CAS: 7491-42-1
• 化学式: C₉H₁₆O₃
• 分子量: 172.224
• InChiKey: WMJPAYUKEVEBCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  加巴喷丁 在 diperiodatonickelate(IV) 作用下， 以 水 为溶剂， 生成 1-(羟基甲基)环己烷-1-乙酸
  参考文献：
  名称：

  Kinetics and Mechanism of Oxidation of Gabapentin (Neurontin) Anion by Alkaline Diperiodatonickelate(IV) — A Free Radical Intervention

  摘要：

  研究了在水性碱性介质中二碘酸镍酸根（IV）（DPN）对加巴喷丁（神经痛）（GP）的氧化动力学，采用分光光度法。在实验条件下，反应对[DPN]为一阶反应，对[GP]和[碱]各为明显小于单位阶。反应速率随离子强度和介质极性的增加而增加。添加反应产物对反应速率没有影响。提出了涉及氧化剂和底物形成复合物的机理。通过点滴试验、红外光谱和核磁共振研究鉴定了产物。评估了机理中涉及的反应常数。在不同实验条件下，观察到的和计算得到的速率常数之间存在良好的一致性。评估和讨论了与方案的缓慢步骤相关的激活参数。

  DOI：

  10.1524/zpch.2011.0006

文献信息

• A Mechanistic Studies of Mn(II) Catalyzed Oxidation of a Gabapentin by Peroxomonosulphate in Aqueous Alkaline Medium
  作者：Abdullah M. Asiri、Aftab Aslam Parwaz Khan、Anish Khan

  DOI：10.1515/zpch-2015-0588

  日期：2016.1.28

  A mechanistic approach to the influence of Mn(II) catalyzed oxidative deamination of an anti-convulsant drug [GP] by peroxomonosulphate (PMS) at a constant ionic strength of 1.0 mol dm ^–3 have been studied, spectrophotometrically. The reaction shows first order dependence on [PMS] and [Mn(II)] and apparent less than unit order dependence each in [GP] and alkali concentrations. Influence of dielectric constant and ionic strength of the medium on the reaction rate have been evaluated. It was observed that the added sulphate ion, the reduction product of the oxidant, had insignificant effect on the reaction rate. The reaction stoichiometry and oxidation products deprotonated GP, SO₄ ²⁻ and MnO₂ have been identified and a suitable mechanism has been proposed. The reaction fails to initiate polymerization in the presence of acrylonitrile under the experimental conditions employed. In a composite equilibrium step, deprotanated GP binds to catalyst and form a complex C that subsequently decomposes with oxidant to yield the products. Investigations of the reaction at different temperatures allowed the determination of the activation parameters and a tentative reaction mechanism in good consistency with the kinetic results is discussed.

  摘要：本研究采用机械方法研究了Mn(II)催化过氧单硫酸盐（PMS）在恒定离子强度为1.0 mol dm ^–3的条件下对抗惊厥药物[GP]的氧化脱氨作用，通过光谱法进行了研究。反应对[PMS]和[Mn(II)]呈一级依赖关系，对[GP]和碱浓度的依赖程度均小于单位阶。评估了介质的介电常数和离子强度对反应速率的影响。观察到氧化剂还原产物硫酸根离子对反应速率影响微乎其微。已确定反应的化学计量和氧化产物去质子化的GP、SO₄²⁻和MnO₂，并提出了一个合适的机制。在实验条件下，反应未能在丙烯腈存在的情况下引发聚合反应。在一个复合平衡步骤中，去质子化的GP与催化剂结合形成一个复合物C，随后与氧化剂分解产生产物。在不同温度下对反应的研究允许确定活化参数，并讨论了与动力学结果一致的初步反应机制。
• Diagnostic/therapeutic agents
  申请人：Klaveness Jo

  公开号：US20050002865A1

  公开（公告）日：2005-01-06

  Targetable diagnostic and/or therapeutically active agents, e.g. ultrasound contrast agents, comprising a suspension in an aqueous carrier liquid of a reporter comprising gas-containing or gas-generating material, said agent being capable of forming at least two types of binding pairs with a target.

  可定位的诊断和/或治疗活性剂，例如超声对比剂，包括悬浮在水载体液中的报告物，该报告物包含含气体或生成气体的材料，该剂能够与目标形成至少两种结合对。
• Treatment of ADHD
  申请人：Gosforth Centre (Holdings) Pty Ltd

  公开号：EP2505197A1

  公开（公告）日：2012-10-03

  A method is described for treating attention deficit hyperactivity disorder (ADHD), by administering to the individual an anti-epileptic mood stabiliser at a dose which is sub-therapeutic for mood stabilisation, optionally in combination with a psychostimulant. Also described is a method of improving reading comprehension and/or fluency in an individual suffering from learning difficulties which method comprises administering to the individual an anti-epileptic mood stabiliser.

  本文描述了一种治疗注意力缺陷多动障碍（ADHD）的方法，即给患者服用抗癫痫情绪稳定剂，剂量为稳定情绪的次治疗剂量，可选择与精神兴奋剂联合使用。还描述了一种改善学习困难患者阅读理解和/或流畅性的方法，该方法包括给患者服用抗癫痫情绪稳定剂。
• NMN AND DERIVATIVES FOR ITS USE IN THE TREATMENT OF DEPRESSION AND/OR ANXIETY IN PATIENTS HAVING A FORM OF PARKINSONISM
  申请人：Nuvamid SA

  公开号：EP4079311A1

  公开（公告）日：2022-10-26

  The invention relates to compounds of formula (I) and/or of formula (Ia) for the prevention and/or treatment of depression and/or anxiety related to a Parkinsonism such as an alpha-synucleinopathy as well as compositions and kit of parts comprising the same.

  本发明涉及用于预防和/或治疗与帕金森病（如α-突触核蛋白病）相关的抑郁和/或焦虑症的式(I)和/或式(Ia)化合物，以及包含这些化合物的组合物和试剂盒。
• Compositions and methods for treating psychiatric disorders
  申请人：GOSFORTH CENTRE (HOLDINGS) PTY LTD.

  公开号：US10028971B2

  公开（公告）日：2018-07-24

  Methods of treating psychiatric disorders are provided which include administration of one or more anti-epileptic agents and, optionally, one or more a psychostimulants. Also provided are pharmaceutical compositions comprising, in combination, one or more anti-epileptic agents and one or more psychostimulants. Psychiatric disorders include those associated with impaired cognitive processing, degenerative disorders such as Mild Cognitive Impairment, Parkinson's disease, dementia, non-compliance with therapeutic regimes and eating disorders, although without limitation thereto.

  提供了治疗精神障碍的方法，其中包括服用一种或多种抗癫痫剂，以及可选的一种或多种精神兴奋剂。此外，还提供了由一种或多种抗癫痫剂和一种或多种精神兴奋剂组合而成的药物组合物。精神障碍包括与认知处理受损、退化性障碍（如轻度认知障碍）、帕金森病、痴呆症、不遵从治疗方案和饮食失调有关的疾病，但并不限于此。