1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide | 171874-83-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide
• 英文别名: 2-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetonitrile;bromide
• CAS: 171874-83-2
• 化学式: Br*C₈H₁₄N₃
• 分子量: 232.123
• InChiKey: AMFPURUBMHPCRT-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.34
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  硫酸镉盐(1:1)单水合物 、 barium nitrite 、 1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide 、 水 以 水 为溶剂， 生成 aquabromido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-κN4)bis(nitrito-κ2O,O')cadmium(II) monohydrate
  参考文献：
  名称：

  Mononuclear and dinuclear bromide–nitrite cadmium(II) complexes with related 1,4-diazabicyclo[2.2.2]octane ligands

  摘要：

  The title compounds, di-mu-bromido-bis[bromido(1-carboxymethyl-4-aza-1-azoniabicyclo[2.2.2]octane-kappa N 4)(nitrito-kappa 2 O,O')cadmium(II)] dihydrate, [Cd(2)Br(4)(C(8)H(15)N(2)O(2))(2)(NO(2))(2)]center dot 2H(2)O, (I), and aquabromido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-kappa N 4)bis(nitrito-kappa 2 O,O')cadmium(II) monohydrate, [CdBr(C(8)H(14)N(3))(NO(2))(2)(H(2)O)]center dot H(2)O, (II), are two-dimensional hydrogen-bonded metal-organic hybrid complexes. In (I), the complex is situated on a centre of inversion so that each symmetry-related CdII atom is coordinated by two bridging Br atoms, one monodentate Br atom, one chelating nitrite ligand and one organic ligand, yielding a significantly distorted octahedral geometry. The combination of O-H...O and O-H...Br hydrogen bonds produces centrosymmetric R (6) 6(16) ring motifs, resulting in two-dimensional layers parallel to the ab plane. In contrast, the complex molecule in (II) is mononuclear, with the CdII atom seven-coordinated by two bidentate nitrite groups, one N atom from the organic ligand, one monodentate Br atom and a water O atom in a distorted pentagonal-bipyramidal environment. The combination of O-H...O and O-H...Br hydrogen bonds produces R (5) 4(14) and R (3) 3(8) rings which lead to two-dimensional layers parallel to the ac plane.

  DOI：

  10.1107/s010827011005167x

文献信息

• CARBAPENEM COMPOUNDS, COMPOSITIONS AND METHODS OF TREATMENT
  申请人：Merck & Co., Inc.

  公开号：EP0750620A1

  公开（公告）日：1997-01-02
• EP0750620A4
  申请人：——

  公开号：EP0750620A4

  公开（公告）日：1997-07-16
• US5496816A
  申请人：——

  公开号：US5496816A

  公开（公告）日：1996-03-05
• [EN] CARBAPENEM COMPOUNDS, COMPOSITIONS AND METHODS OF TREATMENT<br/>[FR] COMPOSES DE CARBAPENEME, COMPOSITIONS LES CONTENANT, ET METHODES DE TRAITEMENT ASSOCIEES
  申请人：MERCK & CO., INC.

  公开号：WO1995025108A1

  公开（公告）日：1995-09-21

  (EN) Carbapenems of formula (I) are disclosed as useful antibacterial agents. Pharmaceutical compositions and methods of use are also disclosed.(FR) Carbapénèmes de formule (I) utilisables comme agents antibactérien, préparations pharmaceutiques les contenant et modes d'utilisation associés.
• Mononuclear and dinuclear bromide–nitrite cadmium(II) complexes with related 1,4-diazabicyclo[2.2.2]octane ligands
  作者：Ying Cai

  DOI：10.1107/s010827011005167x

  日期：2011.1.15

  The title compounds, di-mu-bromido-bis[bromido(1-carboxymethyl-4-aza-1-azoniabicyclo[2.2.2]octane-kappa N 4)(nitrito-kappa 2 O,O')cadmium(II)] dihydrate, [Cd(2)Br(4)(C(8)H(15)N(2)O(2))(2)(NO(2))(2)]center dot 2H(2)O, (I), and aquabromido(1-cyanomethyl-4-aza-1-azoniabicyclo[2.2.2]octane-kappa N 4)bis(nitrito-kappa 2 O,O')cadmium(II) monohydrate, [CdBr(C(8)H(14)N(3))(NO(2))(2)(H(2)O)]center dot H(2)O, (II), are two-dimensional hydrogen-bonded metal-organic hybrid complexes. In (I), the complex is situated on a centre of inversion so that each symmetry-related CdII atom is coordinated by two bridging Br atoms, one monodentate Br atom, one chelating nitrite ligand and one organic ligand, yielding a significantly distorted octahedral geometry. The combination of O-H...O and O-H...Br hydrogen bonds produces centrosymmetric R (6) 6(16) ring motifs, resulting in two-dimensional layers parallel to the ab plane. In contrast, the complex molecule in (II) is mononuclear, with the CdII atom seven-coordinated by two bidentate nitrite groups, one N atom from the organic ligand, one monodentate Br atom and a water O atom in a distorted pentagonal-bipyramidal environment. The combination of O-H...O and O-H...Br hydrogen bonds produces R (5) 4(14) and R (3) 3(8) rings which lead to two-dimensional layers parallel to the ac plane.