| 133476-87-6

• 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
• CAS: 133476-87-6
• 化学式: C₈H₁₅N₃O₆
• 分子量: 249.224
• InChiKey: QATGKSZIFZNZQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.63
• 重原子数：
  17.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  141.8
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 硝基乙烷 、 聚甘氨酸 在 copper(II) nitrate 、 三乙胺 、 potassium hexacyanoferrate(III) 作用下， 生成
  参考文献：
  名称：

  Template syntheses of chiral tetradentate ligands derived fromL-amino acids. Structural and spectroscopic characterization of the free ligands and of their copper(II) complexes

  摘要：

  The copper(II)-directed condensation of amino acids with formaldehyde and nitroethane in basic methanol produces open-chain tetradentate ligands with a pendant nitro substituent in high yield. With optically pure L-amino acids full retention of configuration is achieved, and with racemic D/L-amino acids the condensation is fully selective, viz. only one out of three possible isomers is produced. These aspects are discussed based on H-1 and C-13 NMR data for the free ligands based on glycine, L-alanine, and D/L-alanine, and on the X-ray structures of the corresponding copper(II) template products, (5-methyl-5-nitro-3,7-diazanonanedioato)copper(II) 1a, [(2S,8S)-2,5,8-trimethyl-5-nitro-3,7-diazanonanedioato]copper(II) hydrate 1b and [(2R,8S)-5-methyl-5-nitro-3,7-diazanonanedioato)copper(II)] 1c respectively. Complex 1a crystallizes in the orthorhombic space group P2(1)2(1)2(1), a = 6.197(1), b = 12.772(1), c = 13.717(1) angstrom, Z = 4; 1b crystallizes in the monoclinic space group P2(1), a = 9.532(2), b = 6.371(1), c = 11.832(2) angstrom, beta = 104.89(1)-degrees, Z = 2; 1c crystallizes in the triclinic space group P1BAR, a = 8.015(2), b = 9.297(1), c = 9.401(2) angstrom, alpha = 80.47(1), beta = 71.33(2), gamma = 79.78(2)-degrees, Z = 2. Preliminary solution spectroscopy of the copper(ll) complexes indicates that the solution structures of a whole series of copper(ll) condensation products with amino acids are similar to the reported X-ray structures, and all are similar to each other except for 1a which in solution is predominantly dimeric.

  DOI：

  10.1039/dt9910000277