三甲基氧鎓 | 43625-65-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 三甲基氧鎓
• 英文名称: trimethyloxonium
• 英文别名: trimethyloxidanium
• CAS: 43625-65-6
• 化学式: C₃H₉O
• 分子量: 61.1039
• InChiKey: QDNCLIPKBNMUPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.43
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2909199090

反应信息

• 作为反应物：
  描述：

  三甲基氧鎓 、 非那明 生成 Methyl-(1-phenylpropan-2-yl)azanium
  参考文献：
  名称：

  Site of gas-phase methylation of l-phenyl-2-aminopropane

  摘要：

  AbstractThe regioselectivity of methyl cation transfer from (CH3)2F+, (CH3)2Cl+ and (CH3)3O+ to 1‐phenyl‐2‐aminopropane was studied by Fourier transform ion cyclotron resonance in combination with collision‐induced dissociation and neutralization‐reionization mass spectrometry of the stable [M + CH3]+ ions formed in a chemical ionization source. The (CH3)2F+ ion transfers a methyl cation to the NH2 group and the phenyl ring with almost equal probability. Predominant CH3+ transfer to the NH2 group is observed for the (CH3)2Cl+ ion whereas the (CH3)3O+ ion reacts almost exclusively at the amino group. The preference for methylation at NH2 is discussed in terms of a lower methyl cation affinity of the phenyl ring than of the amino group and the existence of an energy barrier for methylation of the phenyl moiety.

  DOI：

  10.1002/oms.1210260610
• 作为产物：
  描述：

  甲醚 生成 三甲基氧鎓
  参考文献：
  名称：

  Gas phase versus solution chemistry: on the reversal of regiochemistry of methylation of sp2- and sp3-nitrogens

  摘要：

  The nicotine analogue 3-(N,N-dimethylaminomethyl)pyridine 2, which reacts with methyl iodide in acetonitrile exclusively on the sp(3)-nitrogen, methylates exclusively on the pyridine nitrogen with trimethyloxonium in the gas phase. Calculations at the RHF/6-31G**//6-31G** level suggest that there is an interaction between the side chain nitrogen and hydrogens on the aromatic ring. This interaction affects both the conformation of 2 as well as the relative basicity of its two nitrogens. Calculations also indicate that, in the gas phase, the pyridine methylated product (no counterion) is more stable than the pyrrolidine methylated product. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)01419-8

文献信息

• 9-Phospha-bicylco [6.1.0] nona-2,4,6-triene 9-Phospha-bicylco [4.2.1.] nona-2,4,7-triene
  作者：G. Märkl、B. Alig

  DOI：10.1016/s0040-4039(00)85746-9

  日期：1982.1

  The synthesis of the title compounds with substituents R=Alkyl, Cl, H by reaction of COT2− with RPCl2 at −70°C is described.

  描述了通过在70℃下COT 2-与RPCl 2的反应合成具有取代基R =烷基，Cl，H的标题化合物。
• Unconventional ionic hydrogen bonds. 1. CH.delta.+.cntdot..cntdot..cntdot.X. Complexes of quaternary ions with n- and .pi.-donors
  作者：Michael Meot-Ner、Carol A. Deakyne

  DOI：10.1021/ja00288a033

  日期：1985.1

  des energies de dissociation des agregats de Me 4 N + avec des donneurs n (H 2 O, MeOH, MeNH 2 , Me 3 N) et π (benzene toluene). Comparaison aux calculs ab initio: les donneurs seraient fixes par interaction electrostatique a une cavite formee par les protons de 3 groupes CH 3 , la seconde molecule de solvant etant attachee preferentiellement a la premiere

  Me 4 N + avec des donneurs n (H 2 O, MeOH, MeNH 2 , Me 3 N) 和 π (苯甲苯) 的实验性能量解离解离的测定。比较辅助计算从头开始：les donneurs seraient fix par interactionelectrostatique a une cavite formee par les protons de 3 groupes CH 3 , la seconde分子desolvant etant attacheepreferentiellement a la Premiere
• CYSTEINE PROTEASE INHIBITORS
  申请人：Ayesa Susana

  公开号：US20120283305A1

  公开（公告）日：2012-11-08

  Compounds of the formula I wherein R 1a is H; and R 1b is C 1 -C 6 alkyl, Carbocyclyl or Het; or R 1a and R 1b together define a saturated cyclic amine with 3-6 ring atoms; R 2a and R 2b are independently H, halo, C 1 -C 4 alkyl, C 1 -C 4 haloalkyl or C 1 -C 4 alkoxy, or R 2a and R 2b together with the carbon atom to which they are attached form a C 3 -C 6 cycloalkyl; R 3 is a branched C 5 -C 10 alkyl chain, C 2 -C 4 haloalkyl or —CH 2 C 3 -C 7 cycloalkyl; R 4 is C 1 -C 6 alkyl, C 1 -C 6 haloalkyl, C 1 -C 6 alkylamino or C 1 -C 6 dialkylamino; for use in the prophylaxis or treatment of a disorder characterised by inappropriate expression or activation of cathepsin S.

  化合物的公式I，其中 R1a是H；而R1b是C1-C6烷基，碳环基或杂环基；或者R1a和R1b共同定义一个由3-6个环原子组成的饱和环胺； R2a和R2b独立地是H，卤素，C1-C4烷基，C1-C4卤代烷基或C1-C4烷氧基，或者R2a和R2b与它们附着的碳原子一起形成一个C3-C6环烷基； R3是支链C5-C10烷基链，C2-C4卤代烷基或-CH2C3-C7环烷基； R4是C1-C6烷基，C1-C6卤代烷基，C1-C6烷基氨基或C1-C6二烷基氨基； 用于预防或治疗以cathepsin S不适当表达或激活为特征的疾病。
• Cysteine protease inhibitors
  申请人：Ayesa Susana

  公开号：US08859505B2

  公开（公告）日：2014-10-14

  Compounds of the formula I wherein R2a and R2b are independently H, halo, C1-C4alkyl, C1-C4haloalkyl or C1-C4alkoxy, or R2a and R2b together with the carbon atom to which they are attached form a C3-C6cycloalkyl; R3 is a C5-C10 alkyl, optionally substituted with 1-3 substituents independently selected from halo, C1-C4haloalkyl, C1-C4alkoxy, C1-C4haloalkoxy; or R3 is a C2-C4alkyl chain with at least 2 chloro or 3 fluoro substituents; or R3 is C3-C7cycloalkylmethyl, optionally substituted with 1-3 substituents independently selected from C1-C4alkyl, halo, C1-C4haloalkyl, C1-C4alkoxy, C1-C4haloalkoxy; R4 is C1-C6alkyl, C1-C6haloalkyl, C1-C6alkoxy, C1-C6haloalkoxy, C1-C6alkylamino, C1-C6dialkylamino or; R4 is Het or Carbocyclyl, either of which is optionally substituted with 1-3 substituents R4 is Het, carbocyclyl, C1-C6alkyl, C1-C6haloalkyl, C1-C6alkoxy or C1-C6haloalkoxy; n is 1, 2 or 3; for the use in the prophylaxis or treatment of a disorder characterised by inappropriate expression or activation of cathepsin S.

  化合物的公式I其中R2a和R2b独立地为H，卤素，C1-C4烷基，C1-C4卤代烷基或C1-C4烷氧基，或者R2a和R2b与它们连接的碳原子形成C3-C6环烷基；R3是C5-C10烷基，可选地被1-3个取代基独立地选择自卤素，C1-C4卤代烷基，C1-C4烷氧基或C1-C4卤代烷氧基取代；或者R3是带有至少2个氯或3个氟取代基的C2-C4烷基链；或者R3是C3-C7环烷甲基，可选地被1-3个取代基独立地选择自C1-C4烷基，卤素，C1-C4卤代烷基，C1-C4烷氧基或C1-C4卤代烷氧基取代；R4是C1-C6烷基，C1-C6卤代烷基，C1-C6烷氧基，C1-C6卤代烷氧基，C1-C6烷基氨基，C1-C6二烷基氨基或者；R4是Het或Carbocyclyl，二者中任意一个可选地被1-3个取代基取代。其中，R4是Het，carbocyclyl，C1-C6烷基，C1-C6卤代烷基，C1-C6烷氧基或C1-C6卤代烷氧基；n为1、2或3；用于预防或治疗由于cathepsin S不适当表达或激活引起的疾病。
• BICYCLIC HETEROCYCLE COMPOUNDS AND THEIR USES IN THERAPY
  申请人：Woolford Alison Jo-Anne

  公开号：US20140179666A1

  公开（公告）日：2014-06-26

  The invention relates to bicyclic heterocycle compounds of formula (I): or tautomeric or stereochemically isomeric forms, N-oxides, pharmaceutically acceptable salts or the solvates thereof; wherein R 1 , R 2a , R 2b , R 3a , R 3b , R 5 , R 6 , R 7 , R 8 , R 9 , p and E are as defined herein; to pharmaceutical compositions comprising said compounds and to the use of said compounds in the treatment of diseases, e.g. cancer.

  该发明涉及公式（I）的二环杂环化合物，或其互变异构体或立体化学异构体、N-氧化物、药学上可接受的盐或其溶剂合物；其中R1、R2a、R2b、R3a、R3b、R5、R6、R7、R8、R9、p和E的定义如本文所述；以及包含所述化合物的制药组合物和所述化合物在治疗疾病，例如癌症中的应用。