5-(morpholin-4-iomethyl)-2,7-dioxo-1,4,6,9-tetraoxa-5-silaspiro[4,4]nonan-5-uide | 1138348-24-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 5-(morpholin-4-iomethyl)-2,7-dioxo-1,4,6,9-tetraoxa-5-silaspiro[4,4]nonan-5-uide
• 英文别名: 1-(N-morpholiniomethyl)spirobi(3-oxo-2,5-dioxa-1-silacyclopentan)ate
• CAS: 1138348-24-9
• 化学式: C₉H₁₄NO₇Si*H
• 分子量: 277.306
• InChiKey: SWRJVRDUWHBSTC-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -1.49
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  83.53
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  morpholin-4-ylmethylsilane 、 羟基乙酸 以 二氯甲烷 为溶剂， 反应 0.25h， 以99%的产率得到5-(morpholin-4-iomethyl)-2,7-dioxo-1,4,6,9-tetraoxa-5-silaspiro[4,4]nonan-5-uide
  参考文献：
  名称：

  Synthesis of Pentacoordinated Si-(Morpholiniomethyl)Silanates*

  摘要：

  DOI：

  10.1007/s10593-014-1617-x

文献信息

• NMR and Quantum-Chemical Studies of Electrostatically Stabilized 1-(<i>N</i>,<i>N</i>-Substituted-aminiomethyl)spirobi[3-oxo(2,5-dioxa-1-silacyclopentan)]ates (ES-Silanates)
  作者：Alons Lends、Ewa Olszewska、Sergey Belyakov、Nikolai Erchak、Edvards Liepinsh

  DOI：10.1002/hc.21203

  日期：2015.1

  X-ray, and quantum-chemical methods. The free activation parameters for the inversion of “ammonium-amine nitrogen” and the chirality change at the pentacoordinated silicon were determined by dynamic NMR spectroscopy. The latter proceeds via the dissociation of SiO bonds. The results were confirmed by quantum-chemical calculations, the experimental observation of cross-peaks in 2D-EXSY NMR spectra, and

  1-(N，N-取代-氨基甲基)spirobi[3-oxo(2,5-dioxa-1-silacyclopentan)] 使用核磁共振、X 射线和量子化学方法进行了研究。通过动态核磁共振光谱确定了“铵-胺氮”转化的自由活化参数和五配位硅的手性变化。后者通过 SiO 键的解离进行。结果通过量子化学计算、2D-EXSY 核磁共振谱中交叉峰的实验观察和螺环交换反应得到证实。分析了溶液中不同非对映异构体之间的转变途径。
• Two polymorphic modifications of 1-(N-morpholiniomethyl)spirobi- (3-oxo-2,5-dioxa-1-silacyclopentan)- ate hydrate
  作者：N. Erchak、S. Belyakov、I. Kalvinsh、K. Pypowski、E. Valbahs、E. Lukevics

  DOI：10.1007/s10593-009-0397-1

  日期：2009.9

  The compound 1-(N-morpholiniomethyl) spirobi(3-oxo-2,5-dioxa-1-silacyclopentan) ate crystallizes from aqueous solution of.-butyrolactone in the form of two crystal hydrate modifications: monoclinic (with D = 1.53 g/cm(3), space group P 2(1)/n) and triclinic (D = 1.45 g/cm(3), space group P (1) over bar). For the monoclinic form, an X-ray structural study at -100 degrees C has been performed. For both structures the coordination polyhedron of the silicon atom is a trigonal bipyramid. In the crystal structures there are strong intermolecular hydrogen bonds of NH center dot center dot center dot O and OH center dot center dot center dot O types.