cyclohexylamine-(15)N | 78441-12-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: cyclohexylamine-(15)N
• 英文别名: cyclohexan(15N)amine
• CAS: 78441-12-0
• 化学式: C₆H₁₃N
• 分子量: 100.169
• InChiKey: PAFZNILMFXTMIY-CDYZYAPPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26.02
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  氯乙基异氰酸酯 、 cyclohexylamine-(15)N 以70%的产率得到
  参考文献：
  名称：

  LOWN, J. W.;CHAUHAN, S. M, S., J. ORG. CHEM., 1981, 46, N 26, 5309-5321

  摘要：

  DOI：
• 作为产物：
  描述：

  苯胺-15N 在 Rh/Al₂O₃ 、 氢气 作用下， 反应 12.0h， 生成 cyclohexylamine-(15)N
  参考文献：
  名称：

  15 N-NMR研究溶液中抗肿瘤剂1-（2-氯乙基）-3-环己基-1-亚硝基脲的构型

  摘要：

  对抗癌剂1-（2-氯-乙基）-3-环己基-1-亚硝基脲（CCNU）的Nnmr光谱的研究，利用自然丰度和选择性富集15 N的CCNU允许分配15 N共振及其与它的作用机制有关的构象。

  DOI：

  10.1016/0040-4039(81)80110-4

文献信息

• Synthesis of specifically nitrogen-15- and carbon-13-labeled antitumor (2-haloethyl)nitrosoureas. The study of their conformations in solution by nitrogen-15 and carbon-13 nuclear magnetic resonance electronic control in their aqueous decomposition
  作者：J. William Lown、Shive M. S. Chauhan

  DOI：10.1021/jo00339a010

  日期：1981.12
• Nature of the Intramolecular Se···N Nonbonded Interaction of 2-Selenobenzylamine Derivatives. An Experimental Evaluation by ¹H, ⁷⁷Se, and ¹⁵N NMR Spectroscopy
  作者：Michio Iwaoka、Shuji Tomoda

  DOI：10.1021/ja953358h

  日期：1996.1.1

  H-1 NMR analysis of seven 2-selenobenzylamine derivatives (ArSeX, 1-7) has revealed the existence of attractive nonbonded interaction between the divalent selenium and an unsymmetric amino nitrogen, whose strength significantly depends on the relative electrophilic reactivity of the selenium moiety. In the intermediate cases (5, X=CN; 6, X=SPh), the dissociation energy of the Se ... N nonbonded interaction was evaluated as 12.4 and 10.8 kcal/mol, respectively, by variable-temperature H-1 NMR spectral simulations. The corresponding values were roughly estimated as >18.8 kcal/mol for the strong cases (2, X=Br; 3, X=Cl; 4, X=OAc) and <7.7 kcal/mol for the weak cases (1, X=SeAT; 7, X=Me). In order to elucidate physicochemical properties of the interactilon, N-15-labeled compounds were synthesized. Downfield shifts of N-15 NMR (Delta delta(N)) and increment of J(Se ... N) (coupling constant between Se-77 and N-15) were observed with increasing Se ... N interaction. In the case of strong Se ... N interaction, saturation of coupling constants was observed. These experimental observations as well as large NBO deletion energies (3-21G* and LANL1DZ) between the selenium and the nitrogen for model compounds (9-13) strongly suggested that the observed Se ... N interaction is mainly caused by the orbital interaction between the nitrogen lone pair (n(N)) and the antibonding orbital of the Se-X bond (sigma*(Se-X)).
• Study of the conformation of novel N-nitrosothioureas by high-field nitrogen-15 and carbon-13 nuclear magnetic resonance spectroscopy employing specifically labeled compounds
  作者：J. William Lown、Shive M. S. Chauhan

  DOI：10.1021/jo00152a020

  日期：1983.2
• LOWN J. W.; CHAUHAN S. M. S., TETRAHEDRON LETT., 1981, 22, NO 5, 401-404
  作者：LOWN J. W.、 CHAUHAN S. M. S.

  DOI：——

  日期：——