2-(quinuclidinium)-propionic acid bromide monohydrate | 1229034-63-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(quinuclidinium)-propionic acid bromide monohydrate
• 英文别名: 2-(1-azoniumbicyclo[2.2.2]octane)propionic acid bromide monohydrate
• CAS: 1229034-63-2
• 化学式: Br*C₁₀H₁₈NO₂*H₂O
• 分子量: 282.178
• InChiKey: UPJHBRQTCNEXRU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.73
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  68.8
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  ethyl 2-(quinuclidinium)-propionate bromide 在 氢溴酸 作用下， 反应 15.0h， 以8.2 g的产率得到2-(quinuclidinium)-propionic acid bromide monohydrate
  参考文献：
  名称：

  Interactions of water molecule in 2-(quinuclidinium)-propionic acid bromide hydrate

  摘要：

  The structure of 2-(quinuclidinium)-propionic acid bromide hydrate (QNPr center dot H2O center dot HBr, 1) has been determined by X-ray diffraction, DFT calculations, and characterized by FTIR and NMR spectroscopy. The crystals are monoclinic, space group P2(1)/n. The water molecule is engaged in three hydrogen bonds, one with the COOH group of 2.602(4) angstrom and two to the bromide anions of 3.244(3) and 3.340(3) angstrom. The molecule of 1 has a chiral center at C(9) and two isomers (R) and (S) form an eight-membered cyclamer. The structures of monomer (2a) and dimer (2b) of the title complex have been optimized by the B3LYP/6-31G(d,p) approach. The solid-state FUR spectra of 1 and its deuterated analogue have been measured and compared with the theoretical spectra. The assignments of the observed and predicted bands are proposed. The interpretation of H-1 and C-13 NMR spectra of 1, dissolved in D2O, has been based of 2D experiments and calculated GIAO/B3LYP/6-31G(d,p) magnetic isotropic shielding tensors. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.03.029