trans-4-t-butyl-N,N-dimethylcyclohexylamine | 2523-69-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: trans-4-t-butyl-N,N-dimethylcyclohexylamine
• 英文别名: (trans-4-tert-butyl-cyclohexyl)-dimethyl-amine
• CAS: 2523-69-5
• 化学式: C₁₂H₂₅N
• 分子量: 183.337
• InChiKey: DTFQGYQYVSRQIS-XYPYZODXSA-N

物化性质

• 沸点：
  231.3±8.0 °C(Predicted)
• 密度：
  0.84±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  13.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  3.24
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 trans-4-t-butylcyclohexylamine 在 甲酸 作用下， 生成 trans-4-t-butyl-N,N-dimethylcyclohexylamine
  参考文献：
  名称：

  Ramalingam,K. et al., Indian Journal of Chemistry, 1972, vol. 10, p. 366 - 369

  摘要：

  DOI：

文献信息

• The prediction of1H chemical shifts in amines: a semiempirical andab initio investigation
  作者：Ernani A. Basso、Gisele F. Gauze、Raymond J. Abraham

  DOI：10.1002/mrc.2043

  日期：2007.9

  effect of the amino group on the 1H chemical shifts in these molecules. These effects were analyzed using the CHARGE model. This calculates the electric field and steric effects of the amino group for protons more than three bonds removed, together with functions for the calculation of two‐bond and three‐bond effects. The rotational isomerism about the CN bond of the amino group was investigated by

  21 种构象固定的胺及其 N,N-二甲基衍生物是商业获得或合成的。这些包括顺式和反式 4-叔丁基环己胺、2-外型和 2-内型降冰片胺、2-金刚胺、4-苯基哌啶、1-萘胺和四氢-1-萘胺。这些胺的 1H NMR 光谱是在 CDCl3 溶液中测量的，并指定了 1H 化学位移。该数据用于研究氨基对这些分子中 1H 化学位移的影响。使用CHARGE模型分析这些影响。这计算了去除三个以上键的质子的氨基的电场和空间效应，以及计算双键和三键效应的函数。关于氨基的 CN 键的旋转异构现象通过从头计算关于该键在 HF/3-21G 水平上的势能面 (PES) 进行了研究。然后在 B3LYP/6-311 + + G (d,p) 水平最小化产生的构象异构体。然后使用这些几何结构在 B3LYP/6–311 + + G(d,p) 水平通过 CHARGE 和从头算规范不变原子轨道 (GIAO) 方法计算上述化合物中的
• AMINOHETEROARYL BENZAMIDES AS KINASE INHIBITORS
  申请人：BAGDANOFF Jeffrey T.

  公开号：US20170182038A1

  公开（公告）日：2017-06-29

  The present invention provides a compound of Formula (I) or a salt thereof; and therapeutic uses of these compounds. The present invention further provides pharmaceutical compositions comprising these compounds, and compositions comprising these compounds with a therapeutic co-agent.
• SUBSTITUTED BENZENE AND 6,5-FUSED BICYCLIC HETEROARYL COMPOUNDS
  申请人：Epizyme, Inc.

  公开号：US20170217941A1

  公开（公告）日：2017-08-03

  The present invention relates to substituted benzene compounds and bicyclic heteroaryl compounds. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating cancer by administering these compounds and pharmaceutical compositions to subjects in need thereof. The present invention also relates to the use of such compounds for research or other non-therapeutic purposes.
• 1,4-PYRIDONE BICYCLIC HETEROARYL COMPOUNDS
  申请人：Epizyme, Inc.

  公开号：US20180134692A1

  公开（公告）日：2018-05-17

  The present invention relates to 1,4-pyridone bicyclic heteroaryl compounds. The present invention also relates to pharmaceutical compositions containing these compounds and methods of treating cancer by administering these compounds and pharmaceutical compositions to subjects in need thereof. The present invention also relates to the use of such compounds for research or other non-therapeutic purposes.
• MEDICAMENTS FOR THE TREATMENT OR PREVENTION OF FIBROTIC DEISEASES
  申请人：Boehringer Ingelheim International GmbH

  公开号：US20190038600A1

  公开（公告）日：2019-02-07

  The present invention relates to the use of indolinones of general formula substituted in the 6 position, wherein R 1 to R 5 and X are defined as in claim 1 , the isomers and the salts thereof, particularly the physiologically acceptable salts thereof, as a medicament for the prevention or treatment of specific fibrotic diseases.