N-methylenecyclohexylamine | 4705-14-0

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 炔丙基型1，3-偶极有机化合物
• 英文名称: N-methylenecyclohexylamine
• 英文别名: N-Methylencyclohexylamin；cyclohexyl isocyanide；cyclohexyl isonitrile；cyclohexyl-methylene-amine；cyclohexyl-methylen-amine；Formaldehyd-cyclohexylimin；N-cyclohexylmethanimine
• CAS: 4705-14-0
• 化学式: C₇H₁₃N
• 分子量: 111.187
• InChiKey: VRGFVVJBTIHZBR-UHFFFAOYSA-N

物化性质

• 熔点：
  75 °C
• 沸点：
  168.4±23.0 °C(Predicted)
• 密度：
  0.92±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  12.4
• 氢给体数：
  0
• 氢受体数：
  1

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  环己胺	cyclohexylamine	108-91-8	C6H13N	99.1759

反应信息

• 作为反应物：
  描述：

  N-methylenecyclohexylamine 在 苄基三乙基氯化铵 盐酸 、 过苯甲酸钠 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以38%的产率得到2-cyclohexyl-oxaziridine
  参考文献：
  名称：

  Bulachkova, A. I.; Koldobskii, G. I.; Drozdetskii, A. G., Russian Journal of General Chemistry, 1993, vol. 63, # 4.2, p. 632 - 636

  摘要：

  DOI：
• 作为产物：
  描述：

  六氢-1,3,5-三环己基-S-三嗪 以 氘代氯仿 为溶剂， 生成 N-methylenecyclohexylamine
  参考文献：
  名称：

  1,3,5-Trialkyl-hexahydro-1,3,5-triazines–N-methylenealkylamines equilibria. 1H NMR studies in solutions

  摘要：

  The behavior of 1,3,5-trialkyl-1,3,5-hexahydrotriazines (A) in a variety of solvents was investigated by H-1 NMR. A are stable for linear alkyls in deuterated solvents such as chloroform, benzene, acetone, dioxane, dimethylsulfoxide and acetonitrile. In case of branched alkyls, A are in equilibrium with N-methylenealkylamines (B). The A/B ratio depends on solvent, concentration of the sample and temperature. A react easily with methanol and lead to the formation of N-(methoxymethyl)amines (C), which are in equilibrium with B. Both the quantitative evaluation of A-B equilibrium in solutions as well as the formation of C in methanol was described for the first time. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.05.019

文献信息

• [EN] BETA-LACTAMASE INHIBITORS<br/>[FR] INHIBITEURS DE BÊTA-LACTAMASES
  申请人：VENATORX PHARMACEUTICALS INC

  公开号：WO2017100537A1

  公开（公告）日：2017-06-15

  Described herein are compounds and compositions that modulate the activity of beta-lactamases. In some embodiments, the compounds described herein inhibit beta-lactamase. In certain embodiments, the compounds described herein are useful in the treatment of bacterial infections.

  本文描述了调节β-内酰胺酶活性的化合物和组合物。在某些实施例中，所述化合物抑制β-内酰胺酶。在特定实施例中，所述化合物在治疗细菌感染方面是有用的。
• 8-Substituted isoquinoline derivative and the use thereof
  申请人：Kaneko Shunsuke

  公开号：US20100261701A1

  公开（公告）日：2010-10-14

  The present invention relates to a compound represented by the following formula (1): wherein D 1 , A 1 , D 2 , R 1 , D 3 , and R 2 each have the same meaning as defined in the present specification or a salt thereof. The compound represented by the formula (1) or a salt thereof has an IKKβ inhibiting activity and the like and is useful for the prevention and/or treatment of IKKβ-associated diseases or symptoms and the like.

  本发明涉及一种由以下式（1）表示的化合物： 其中D1，A1，D2，R1，D3和R2分别具有与本说明书中定义的相同含义或其盐。由式（1）表示的化合物或其盐具有IKKβ抑制活性等，对于预防和/或治疗IKKβ相关疾病或症状等方面是有用的。
• [EN] FACTOR XIIa INHIBITORS<br/>[FR] INHIBITEURS DU FACTEUR XIIA
  申请人：MERCK SHARP & DOHME

  公开号：WO2018093695A1

  公开（公告）日：2018-05-24

  The present invention provides a compound of Formula (I) and pharmaceutical compositions comprising one or more said compounds, and methods for using said compounds for treating or preventing thromboses, embolisms, hypercoagulability or fibrotic changes. The compounds are selective Factor XIIa inhibitors.

  本发明提供了一种化合物(I)及包含一种或多种所述化合物的药物组合物，以及使用所述化合物治疗或预防血栓、栓塞、高凝状态或纤维化变化的方法。这些化合物是选择性凝血因子XIIa抑制剂。
• PHENYLPROPIONIC ACID DERIVATIVE AND USE THEREOF
  申请人：MORITA Kohei

  公开号：US20100093819A1

  公开（公告）日：2010-04-15

  A compound represented by the following general formula (1) or a salt thereof, which has superior inhibitory activity against type 4 PLA 2 , and thus has prostaglandin and/or leucotriene production suppressing action [X represents a halogen atom, an alkyl group which may be substituted, or the like, Y represents hydrogen atom or an alkyl group which may be substituted, and Z represents hydrogen atom or an alkyl group which may be substituted].

  由以下一般式（1）表示的化合物或其盐，具有优越的抑制对4型PLA2的活性，因此具有前列腺素和/或白三烯产生抑制作用【X代表卤素原子、可能被取代的烷基或类似物，Y代表氢原子或可能被取代的烷基，Z代表氢原子或可能被取代的烷基】。
• A novel atom-economic synthesis of functionalized imidazolidines through copper(I)-catalyzed domino three-component coupling and cyclization reactions
  作者：Yufeng Li、Zhengguang Wu、Jie Shi、Hongzhong Bu、Jiachao Gu、Yi Pan

  DOI：10.1016/j.tet.2014.03.063

  日期：2014.5

  An interesting approach to functionalized imidazolidines is described. These compounds are obtained in a copper(I)-catalyzed domino three-component coupling and cyclization reaction involving two formaldehyde-derived imine units and a terminal alkyne. Alternatively, imidazolidines can be obtained from propargylamines and formaldehyde-derived imines. This strategy provides a straightforward and atom-economic

  描述了一种有趣的功能化咪唑烷的方法。这些化合物是在铜（I）催化的多米诺三组分偶联和环化反应中获得的，该反应涉及两个甲醛衍生的亚胺单元和一个末端炔烃。或者，可以从炔丙基胺和甲醛衍生的亚胺获得咪唑烷。该策略提供了一种直接的，原子经济的途径来构建高产率的咪唑烷，并得益于易于获得的起始原料和便捷的一锅操作。