3-氮杂环庚基甲醇 | 61472-23-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 中文名称: 3-氮杂环庚基甲醇
• 英文名称: hexahydroazepin-3-yl-methanol
• 英文别名: azepan-3-yl-methanol；3-hydroxymethyl-hexahydro-azepine；3-(hydroxymethyl)homopiperidine；Azepan-3-ylmethanol
• CAS: 61472-23-9
• 化学式: C₇H₁₅NO
• mdl: MFCD09991912
• 分子量: 129.202
• InChiKey: UKEIQQPQNDQZRC-UHFFFAOYSA-N

物化性质

• 沸点：
  97-98 °C(Press: 1.0 Torr)
• 密度：
  0.930±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  3-氮杂环庚基甲醇 在 戴斯-马丁氧化剂 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 6.0h， 生成 tert-butyl 3-[(1R)-1-hydroxyethyl]azepane-1-carboxylate
  参考文献：
  名称：

  AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS

  摘要：

  本文提供了一些用于治疗HBV感染的化合物，以及其药物组合物和抑制、抑制或预防受试者HBV感染的方法。

  公开号：

  US20150225355A1
• 作为产物：
  描述：

  六氢-1-苯基甲基-2H-氮杂革-2-酮 在 lithium aluminium tetrahydride 、 氢气 、 palladium(II) hydroxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， -78.0~16.0 ℃ 、103.42 kPa 条件下， 反应 22.0h， 生成 3-氮杂环庚基甲醇
  参考文献：
  名称：

  AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS

  摘要：

  本文提供了一些用于治疗HBV感染的化合物，以及其药物组合物和抑制、抑制或预防受试者HBV感染的方法。

  公开号：

  US20150197493A1

文献信息

• Ligands for monoamine receptors and transporters, and methods of use thereof
  申请人：——

  公开号：US20030050309A1

  公开（公告）日：2003-03-13

  One aspect of the present invention relates to heterocyclic compounds. A second aspect of the present invention relates to the use of the heterocyclic compounds as ligands for various mammalian cellular receptors, including dopamine, serotonin, or norepinephrine transporters. The compounds of the present invention will find use in the treatment of numerous ailments, conditions and diseases which afflict mammals, including but not limited to addiction, anxiety, depression, sexual dysfunction, hypertension, migraine, Alzheimer's disease, obesity, emesis, psychosis, schizophrenia, Parkinson's disease, inflammatory pain, neuropathic pain, Lesche-Nyhane disease, Wilson's disease, and Tourette's syndrome. An additional aspect of the present invention relates to the synthesis of combinatorial libraries of the heterocyclic compounds, and the screening of those libraries for biological activity, e.g., in assays based on dopamine transporters.

  本发明的一个方面涉及杂环化合物。本发明的第二个方面涉及将这些杂环化合物用作各种哺乳动物细胞受体的配体，包括多巴胺、5-羟色胺或去甲肾上腺素转运体。本发明的化合物将用于治疗许多困扰哺乳动物的疾病、症状和疾病，包括但不限于成瘾、焦虑、抑郁、性功能障碍、高血压、偏头痛、阿尔茨海默病、肥胖、呕吐、精神病、精神分裂症、帕金森病、炎症性疼痛、神经病性疼痛、Lesche-Nyhane病、威尔逊病和抽动症。本发明的另一个方面涉及合成这些杂环化合物的组合式库以及对这些库进行生物活性筛选，例如在基于多巴胺转运体的测定中。
• Method of treating addiction or dependence using a ligand for a monoamine receptor or transporter
  申请人：Aquila M. Brian

  公开号：US20050080078A1

  公开（公告）日：2005-04-14

  One aspect of the present invention relates to a method of treating of drug addiction or drug dependence in a mammal, comprising the step of administering to a mammal in need thereof a therapuetically effective amount of a heterocyclic compound, e.g., a 3-substituted piperidine. In a preferred embodiment, the method of the present invention treats cocaine addiction or methamphetamine addiction.

  本发明的一个方面涉及一种治疗哺乳动物药物成瘾或药物依赖的方法，包括向需要的哺乳动物施用治疗有效量的杂环化合物的步骤，例如，3-取代哌啶。在一个优选实施例中，本发明的方法治疗可卡因成瘾或甲基苯丙胺成瘾。
• [EN] 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE - 3 - CARBOXYLIC ACID AMIDE DERIVATIVES AND RELATED COMPOUNDS AS BRADYKININ B1 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF INFLAMMATORY DISEASES<br/>[FR] DERIVES AMIDES DE L'ACIDE CARBOXYLIQUE DE 4- BROMO - 5 - (2- CHLORO - BENZOYLAMINO) - 1H - PYRAZOLE 3 ET COMPOSES ASSOCIES EN TANT QU'ANTAGONISTES DE RECEPTEUR DE B1 DE LA BRADYKININE POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：ELAN PHARM INC

  公开号：WO2004098589A1

  公开（公告）日：2004-11-18

  Disclosed are compounds of formula I and II that are bradykinin B1 receptor antagonists and are useful for treating diseases, or relieving adverse symptoms associated with disease conditions, in mammals mediated by bradykinin B1 receptor. Certain of the compounds exhibit increased potency and are also expected to exhibit increased duration of action.

  公开的是化合物I和II的结构式，它们是激肽酶B1受体拮抗剂，适用于治疗哺乳动物中由激肽酶B1受体介导的疾病，或缓解与疾病状况相关的不良症状。其中某些化合物表现出增强的效力，并且预计还将表现出延长作用的特性。
• Heterocyclic analgesic compounds and methods of use thereof
  申请人：——

  公开号：US20020016337A1

  公开（公告）日：2002-02-07

  One aspect of the present invention relates to novel heterocyclic compounds. A second aspect of the present invention relates to the use of the novel heterocyclic compounds as ligands for various cellular receptors, including opiate receptors, other G-protein-coupled receptors, and ion channels. An additional aspect of the present invention relates to the use of the novel heterocyclic compounds as analgesics.

  本发明的一个方面涉及新颖的杂环化合物。本发明的第二个方面涉及将这些新颖的杂环化合物作为各种细胞受体的配体，包括阿片受体、其他G蛋白偶联受体和离子通道。本发明的另一个方面涉及将这些新颖的杂环化合物用作镇痛剂。
• Substituted azabicyclo compounds, process for their preparation and pharmaceutical compositions containing them
  申请人：BEECHAM GROUP PLC

  公开号：EP0094742A2

  公开（公告）日：1983-11-23

  A compound of formula (I), or a pharmaceutically acceptable salt, or N-oxide thereof, or a solvate of any of the foregoing: wherein p is 0 to 2; q is 0 to 3; j is 0 to 4; one of R5 and Re is hydrogen, C1-6 alkyl, phenyl or pheny-C1-3 alkyl, which phenyl moietes may be substituted by C1-6 alkyl, C1-6 alkoxy, CF3 or halogen; and the other of R5 and Re is hydrogen or C,.a alkyl; and A is of formula (II): wherein R2, R3 and R4 are each independently selected from hydrogen, halogen, CF3, C1-6 alkyl, C1-6 alkoxy, C1-6 alkylthio, C1-7 acyl, C1-7 carboxylic acylamino, C1-6 alkylsulphonylamino, N-(C1-6alkylsulphonyl)-N-C1-4 alkylamino, C1-6 alkylsulphonyl, C1-6 alkylsulphinyl, hydroxy, nitro or amino, aminocarbonyl, aminosulphonyl, aminosulphonylamino or N-(aminosulphonyl)-C1-4 alkylamino optionally N-substituted by one or two groups selected from C1-6 alkyl, C3-8 cycloalkyl, Cu cycloalkyl C1-4 alkyl, phenyl or phenyl C1-4 alkyl groups or optionally N-disubstituted by C4-5 polymethylene; or any two together are C1-2 alkylenedioxy; j is 0 to 4; and i) R, is independently any one of the values for R2, R3 or R4 except hydrogen or together with R2 is C1-2 alkylenedioxy, C1-2 oxyalkylenethio, C2-3 alkyleneoxy or N-(C1-2 oxyalkylene)-N-C1-6 alkylamino; and one of X is CO and the other is NH; or ii) X is CO and Y is NR16 where R, and R16 together are C1-2 alkylene; or ii) A is of formula (III): wherein: R2, R3 and R4 are as defined in formula (II); G is -N= or -NR13 where R,3 is hydrogen or C1-4 alkyl; L is >C<; E, J and X are each independently -CHR14, -CR14=, -N= or -NR15 where R14 is hydrogen, C1-4 alkyl or C1-4 alkylthio, and R15 is hydrogen or C1-4 alkyl, or one of E, J and Z is C:B where B is 0 or S and the other two are each independently -CR14=, -N= or -NR15 where R14 and R15 are as defined; or E is a bond, one of J and Z is -CHR14=, -N= or -NH15 as defined and the other is -CHR14=, -N=, 0 or S; or iii) A is of formula (IV): wherein: R,, R3 and R4 are as defined in formula (II), except that none is combined with any other variable to form a divalent group; and the nitrogen atom depicted in formula (I) is separated from the nearest nitrogen atom in the moiety A by at least 2 carbon atoms: a process therefor and compositions thereof.

  化合物式（I），或其药学上可接受的盐，或其N-氧化物，或任何上述物质的溶剂化物： 其中p为0至2；q为0至3；j为0至4；R5和Re中的一个为氢，C1-6烷基，苯基或苯基-C1-3烷基，其中苯基基团可以被C1-6烷基，C1-6烷氧基，CF3或卤素取代；另一个为氢或C,.a烷基；而A为式（II）： 其中R2、R3和R4各自独立选择自氢，卤素，CF3，C1-6烷基，C1-6烷氧基，C1-6烷基硫醇，C1-7酰基，C1-7羧酸酰胺，C1-6烷基磺酰胺，N-(C1-6烷基磺酰基)-N-C1-4烷基胺，C1-6烷基磺酰基，C1-6烷基亚磺酰基，羟基，硝基或氨基，氨基羰基，氨基磺酰基，氨基磺酰胺基或N-(氨基磺酰基)-C1-4烷基胺基，可选地N-取代为C1-6烷基，C3-8环烷基，Cu环烷基C1-4烷基，苯基或苯基C1-4烷基基团或可选地N-二取代为C4-5聚亚甲基；或任意两个一起为C1-2烷二氧基；j为0至4；而i）R,是独立的任何一个R2，R3或R4的值，除了氢或与R2一起为C1-2烷二氧基，C1-2氧基烷硫，C2-3烷氧基或N-(C1-2氧基烷基)-N-C1-6烷基胺基；其中一个X为CO，另一个为NH；或ii）X为CO，Y为NR16，其中R,和R16一起为C1-2烷基；或ii）A为式（III）： 其中：R2，R3和R4如式（II）中定义； G为-N=或-NR13，其中R,3为氢或C1-4烷基；L为>C<； E，J和X各自独立为-CHR14，-CR14=，-N=或-NR15，其中R14为氢，C1-4烷基或C1-4烷基硫，而R15为氢或C1-4烷基； 或E，J和Z中的一个为C：B，其中B为0或S，另外两个各自独立为-CR14=，-N=或-NR15，其中R14和R15如定义； 或E为键，其中J和Z中的一个为-CHR14=，-N=或-NH15，如定义，另一个为-CHR14=，-N=，0或S； 或iii）A为式（IV）： 其中：R,, R3和R4如式（II）中定义，但没有组合成二价基团； 而在式（I）中描绘的氮原子与基团A中最近的氮原子之间至少相隔2个碳原子：因此的过程及其组成物。