4-hydroxy-2,2-dimethyl-hexan-3-one | 92975-70-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-hydroxy-2,2-dimethyl-hexan-3-one
• 英文别名: 4-Hydroxy-2,2-dimethylhexan-3-one
• CAS: 92975-70-7
• 化学式: C₈H₁₆O₂
• 分子量: 144.214
• InChiKey: HDMAPSJTZNTETO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-hydroxy-2,2-dimethyl-hexan-3-one 、 3-戊酮 在 samarium diiodide 作用下， 以 四氢呋喃 为溶剂， 反应 0.05h， 以83%的产率得到4-ethyl-4-hydroxy-2,2-dimethyl-hexan-3-one
  参考文献：
  名称：

  酰氯和二碘osa生成的酰基阴离子的反应

  摘要：

  酰氯与SmI 2反应生成α-二酮。各种实验表明，最初形成的酰基自由基迅速转变为酰基阴离子，因此它是通过非常不寻常的途径生成的。

  DOI：

  10.1016/s0040-4039(01)81312-5
• 作为产物：
  描述：

  2,2-二甲基己酮 在 溴 、 potassium carbonate 作用下， 以 乙醚 为溶剂， 生成 4-hydroxy-2,2-dimethyl-hexan-3-one
  参考文献：
  名称：

  Colonge,J.; Dubin,J.-C., Bulletin de la Societe Chimique de France, 1960, p. 1180 - 1186

  摘要：

  DOI：

文献信息

• Process for the synthesis of trisubstituted oxazoles
  申请人：L'Oréal S.A.

  公开号：US06333414B1

  公开（公告）日：2001-12-25

  A process for the preparation of oxazoles of formula (II): by reaction of thiourea with the corresponding diketone ester.

  一种制备化合物（II）的噁唑的方法：通过硫脲与相应的二酮酯发生反应。
• Novel Formulations For Opioid-Based Treatments Of Pain Comprising 1-(1,2-Disubstituted Piperidinyl)-4-Substituted Piperazine Derivatives
  申请人：Janssens Frans Eduard

  公开号：US20080070924A1

  公开（公告）日：2008-03-20

  This invention concerns novel formulations for opioid-based treatments of pain and/or nociception comprising opioid analgesics and 1-(1,2-disubstituted piperidinyl)-4-substituted piperazine derivatives having neurokinin antagonistic activity, in particular NK 1 antagonistic activity the use of said formulation for the manufacture of a medicament for the prevention and/or treatment of emesis, pain and/or nociception, in particular in acute and chronic pain treatments, more in particular in inflammatory, post-operative, emergency room (ER), breakthrough, neuropathic and cancer pain treatments and the use of an NK 1 -receptor antagonist for the manufacture of a medicament for the prevention and/or treatment of respiratory depression and tolerance in opioid-based treatments of pain. The pharmaceutical formulations according to the invention comprise NK 1 -antagonists according to the general Formula (I) the pharmaceutically acceptable acid or base addition salts thereof, the stereochemically isomeric forms thereof, the N-oxide form thereof and prodrugs thereof, wherein all substituents are defined as in claim 1. The pharmaceutical composition according to the invention reduces to a large extent a number of unwanted side-effects associated with opioid analgesics, in particular respiratory depression and tolerance, thereby increasing the total tolerability of said opioids in pain treatment.

  本发明涉及一种新型的阿片类止痛和/或止痛药物治疗的配方，包括阿片类镇痛剂和1-(1,2-二取代哌啶基)-4-取代哌嗪衍生物，具有神经激肽拮抗活性，特别是NK1拮抗活性。所述配方的用途是制造用于预防和/或治疗呕吐、疼痛和/或痛觉的药物，特别是在急性和慢性疼痛治疗中，更特别是在炎症、术后、急诊室、突破性、神经病理性和癌症疼痛治疗中；以及使用NK1受体拮抗剂制造用于预防和/或治疗阿片类止痛药物治疗中的呼吸抑制和耐受性的药物。本发明的制药配方包括一般式(I)的NK1拮抗剂、其药学上可接受的酸或碱盐、其立体化学异构体形式、其N-氧化物形式和其前药，其中所有取代基均如权利要求1所定义。本发明的制药组合物大大减少了与阿片类镇痛剂相关的许多不良副作用，特别是呼吸抑制和耐受性，从而增加了在疼痛治疗中阿片类药物的总耐受性。
• Novel Tetracyclic Tetrahydrofuran Derivatives Containing Cyclic Amine Side Chain
  申请人：Cid-Nunez Jose Maria

  公开号：US20080262076A1

  公开（公告）日：2008-10-23

  This invention concerns novel substituted tetracyclic tetrahydrofuran derivatives containing a cyclic amine side chain with binding affinities towards dopamine receptors, in particular dopamine D 2 receptors, towards serotonin receptors, in particular 5-HT 2A and 5-HT 2C receptors, and pharmaceutical compositions comprising the compounds according to the invention, the use thereof as a medicine, in particular for the prevention and/or treatment of a range of psychiatric and neurological disorders, in particular certain psychotic, cardiovascular and gastrokinetic disorders and processes for their production. The compounds according to the invention can be represented by general Formula (I) and comprises also a pharmaceutically acceptable acid or base addition salt thereof, an N-oxide form thereof or a quaternary ammonium salt thereof, wherein all substituents are defined as in Claim 1.

  本发明涉及一种新型取代四环四氢呋喃衍生物，其含有一个环状胺侧链，具有结合多巴胺受体的亲和力，特别是多巴胺D2受体，对5-HT2A和5-HT2C受体的亲和力，以及包含根据本发明的化合物的制药组合物，其用作药物，特别是用于预防和/或治疗一系列精神和神经疾病，特别是某些精神病、心血管和胃动力紊乱，并提供其生产过程。根据本发明的化合物可以用一般式（I）表示，并包括其药学上可接受的酸或碱盐、N-氧化物形式或季铵盐，其中所有取代基在权利要求书1中定义。
• Modulators of ATP-Binding Cassette Transporters
  申请人：Hadida Ruah Sara S.

  公开号：US20100331344A1

  公开（公告）日：2010-12-30

  Compounds of the present invention and pharmaceutically acceptable compositions thereof, are useful as modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator (“CFTR”). The present invention also relates to methods of treating ABC transporter mediated diseases using compounds of the present invention.

  本发明的化合物及其药学上可接受的组合物，可用作ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节因子（“CFTR”）。本发明还涉及使用本发明的化合物治疗ABC转运蛋白介导的疾病的方法。
• NOVEL SUBSTITUTED TETRACYCLIC TETRAHYDROFURAN, PYRROLIDINE AND TETRAHYDROTHIOPHENE DERIVATIVES
  申请人：CID-NÚÑEZ José Maria

  公开号：US20100331325A1

  公开（公告）日：2010-12-30

  This invention concerns novel substituted tetracyclic tetrahydrofuran, pyrrolidine and tetrahydrothiophene derivatives with binding affinities towards serotonin receptors, in particular 5-HT 2A and 5-HT 2C receptors, and towards dopamine receptors, in particular dopamine D2 receptors and with norepinephrine reuptake inhibition properties, pharmaceutical compositions comprising the compounds according to the invention, the use thereof as a medicine, in particular for the prevention and/or treatment of a range of psychiatric and neurological disorders, in particular certain psychotic, cardiovascular and gastrokinetic disorders and processes for their production. The compounds according to the invention can be represented by general Formula (I) and comprises also the pharmaceutically acceptable acid or base addition salts thereof, the stereochemically isomeric forms thereof, the N-oxide form thereof and prodrugs thereof, wherein all substituents are defined as in Claim 1.

  本发明涉及一种新型取代四环四氢呋喃、吡咯烷和四氢噻吩衍生物，具有与血清素受体结合亲和力，特别是5-HT2A和5-HT2C受体，以及多巴胺受体，特别是多巴胺D2受体和去甲肾上腺再摄取抑制性能，制备了包括本发明化合物的药物组合物，其用途作为药物，特别是用于预防和/或治疗一系列精神和神经系统疾病，特别是某些精神病、心血管和胃动力障碍，以及它们的生产过程。本发明的化合物可以用通式（I）表示，并包括其药学上可接受的酸或碱盐，其立体化学异构体形式，其N-氧化物形式和其前药，其中所有取代基如权利要求1所定义。