3,3-diethyl-5,5-dimethylcyclohexanone | 219810-73-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 3,3-diethyl-5,5-dimethylcyclohexanone
• 英文别名: 3,3-diethyl-5,5-dimethylcyclohexan-1-one
• CAS: 219810-73-8
• 化学式: C₁₂H₂₂O
• 分子量: 182.306
• InChiKey: ZDACPHHUWRPABZ-UHFFFAOYSA-N

物化性质

• 沸点：
  233.7±8.0 °C(Predicted)
• 密度：
  0.848±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  3,3-diethyl-5,5-dimethylcyclohexanone 在 lithium aluminium tetrahydride 、 三(2-氯乙基)胺 、 四氯化钛 作用下， 以 乙醚 、 氯仿 为溶剂， 反应 30.0h， 生成 3,3-diethyl-1,5,5-trimethylcyclohexylamine
  参考文献：
  名称：

  Synthesis and structure–affinity relationships of 1,3,5-alkylsubstituted cyclohexylamines binding at NMDA receptor PCP site

  摘要：

  A series of 1,3,5-alkylsubstituted cyclohexylamines 2 were synthesized as ligands for the N-methyl-D-aspartate (NMDA) receptor phencyclidine (PCP) binding site. Pure diastereomers with defined configuration of amino group 2-ax and 2-eq were obtained. The optimal size of 1,3,5-substituents was determined for cyclohexylamines 2 with an equatorial amino group in the lowest energy conformation using Hansch analysis. According to the data, the lipophilic part of cyclohexylamines 2 does not discriminate between hydrophobic regions of the PCP binding site but rather recognizes this site as a whole lipophilic pocket. (C) 2000 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)00153-7
• 作为产物：
  描述：

  ethyl magnesium iodide 、 3-乙基-5,5-二甲基环己-2-烯-1-酮 在 copper(l) chloride 作用下， 以 乙醚 为溶剂， 反应 1.08h， 以84%的产率得到3,3-diethyl-5,5-dimethylcyclohexanone
  参考文献：
  名称：

  Synthesis and structure–affinity relationships of 1,3,5-alkylsubstituted cyclohexylamines binding at NMDA receptor PCP site

  摘要：

  A series of 1,3,5-alkylsubstituted cyclohexylamines 2 were synthesized as ligands for the N-methyl-D-aspartate (NMDA) receptor phencyclidine (PCP) binding site. Pure diastereomers with defined configuration of amino group 2-ax and 2-eq were obtained. The optimal size of 1,3,5-substituents was determined for cyclohexylamines 2 with an equatorial amino group in the lowest energy conformation using Hansch analysis. According to the data, the lipophilic part of cyclohexylamines 2 does not discriminate between hydrophobic regions of the PCP binding site but rather recognizes this site as a whole lipophilic pocket. (C) 2000 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(00)00153-7

文献信息

• Unsaturated 1-Amino-alkylcyclohexane NMDA, 5HT3, and neuronal nicotinic receptor antagonists
  申请人：——

  公开号：US20030166634A1

  公开（公告）日：2003-09-04

  Unsaturated 1-Amino-alkylcyclohexane compounds which are systemically-active as NMDA, 5HT 3 , and nicotinic receptor antagonists, pharmaceutical compositions comprising the same, method of preparation thereof, and method of treating CNS disorders which involve disturbances of glutamatergic, serotoninergic, and nicotinic transmission, treating immunomodulatory disorders, and antimalaria, antitrypanosomal, anti-Borna virus, anti-HSV and anti-Hepatitis C virus activity.

  不饱和的1-氨基烷基环己烷化合物，作为NMDA、5HT3和尼古丁受体拮抗剂具有系统活性，包括这些化合物的药物组合物，其制备方法，以及治疗涉及谷氨酸能、5-羟色胺能和尼古丁能传导障碍的中枢神经系统疾病，治疗免疫调节性疾病，以及抗疟疾、抗锥虫病、抗博纳病毒、抗HSV和抗丙型肝炎病毒活性的方法。
• Combination therapy using 1-aminocyclohexane derivatives and acetylcholinesterase inhibitors
  申请人：——

  公开号：US20040087658A1

  公开（公告）日：2004-05-06

  The invention relates to a novel drug combination therapy useful in the treatment of dementia comprising administering an 1-aminocyclohexane derivative such as memantine or neramexane and an acetylcholinesterase inhibitor (AChEI) such as galantamine, tacrine, donepezil, or rivastigmine.

  该发明涉及一种新型药物组合疗法，可用于治疗痴呆，包括给予一种1-氨基环己烷衍生物，如美万特或奈拉美喜，以及一种乙酰胆碱酯酶抑制剂（AChEI），如加兰他明、他克林、多奈哌齐或利伐替明。
• Combination therapy using 1-aminocyclohexane derivatives and acetylcholinesterase and inhibitors
  申请人：Moebius Hans-Joerg

  公开号：US20090124659A1

  公开（公告）日：2009-05-14

  The invention relates to a novel drug combination therapy useful in the treatment of dementia comprising administering an 1-aminocyclohexane derivative such as memantine or neramexane and an acetylcholinesterase inhibitor (AChEI) such as galantamine, tacrine, donepezil, or rivastigmine.

  本发明涉及一种新型药物组合疗法，用于治疗痴呆症，包括给予1-氨基环己烷衍生物，如美金刚烷或内拉美昔，并且给予乙酰胆碱酯酶抑制剂（AChEI），如加兰他敏、他克林、多奈哌齐或利他林。
• Unsaturated 1-amino-alkylcyclohexane NMDA, 5HT3, and neuronal nicotinic receptor antagonists
  申请人：Merz Pharma GmbH & Co. KGAA

  公开号：US06828462B2

  公开（公告）日：2004-12-07

  Unsaturated 1-Amino-alkylcyclohexane compounds which are systemically-active as NMDA, 5HT3, and nicotinic receptor antagonists, pharmaceutical compositions comprising the same, method of preparation thereof, and method of treating CNS disorders which involve disturbances of glutamatergic, serotoninergic, and nicotinic transmission, treating immunomodulatory disorders, and antimalaria, antitrypanosomal, anti-Borna virus, anti-HSV and anti-Hepatitis C virus activity.

  不饱和的1-氨基烷基环己烷化合物作为NMDA、5HT3和尼古丁受体拮抗剂具有系统活性，包括这些化合物的制药组合物、其制备方法以及治疗涉及谷氨酸能、血清素能和尼古丁能传递干扰的中枢神经系统疾病的方法，治疗免疫调节性疾病，以及抗疟疾、抗锥虫病、抗Bornavirus、抗HSV和抗丙型肝炎病毒的活性。
• COMBINATION THERAPY USING 1-AMINOCYCLOHEXANE DERIVATIVES AND ACETYLCHOLINESTERASE INHIBITORS
  申请人：MERZ PHARMA GmbH & CO. KGaA

  公开号：US20140371260A1

  公开（公告）日：2014-12-18

  The invention relates to a novel drug combination therapy useful in the treatment of dementia comprising administering an 1-aminocyclohexane derivative such as memantine or neramexane and an acetylcholinesterase inhibitor (AChEI) such as galantamine, tacrine, donepezil, or rivastigmine.

  本发明涉及一种新型药物组合疗法，用于治疗痴呆症，包括给予1-氨基环己烷衍生物，如美金刚烷或尼拉美昔，以及乙酰胆碱酯酶抑制剂（AChEI），如加兰他敏、他克林、多奈哌齐或利伐他汀。