(+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-tetrahydro-5,5,N,N-tetramethylspiro-[1,3-dioxane-2,2'(1'H)-pentalene]-4'-acetamide

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-tetrahydro-5,5,N,N-tetramethylspiro-[1,3-dioxane-2,2'(1'H)-pentalene]-4'-acetamide
• 英文别名: 2-[(1'S,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-1'-yl]-N,N-dimethylacetamide
• 化学式: C₁₇H₂₇NO₃
• 分子量: 293.406
• InChiKey: CHHLAYPAYXCPSF-MGPQQGTHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1,1-二甲氧基-N,N-二甲基乙胺 、 以 xylene 为溶剂， 反应 10.0h， 以92%的产率得到(+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-tetrahydro-5,5,N,N-tetramethylspiro-[1,3-dioxane-2,2'(1'H)-pentalene]-4'-acetamide
  参考文献：
  名称：

  (+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-Tetrahydro-5,5,N,N-tetramethylspiro[1,3-dioxane-2,2'(1'H)-pentalene]-4'-acetamide, a triclinic crystal structure with local monoclinic pseudosymmetry

  摘要：

  The crystal packing in the title compound, C17H27NO3, shows layers with local pseudo-monoclinic symmetry. The two independent molecules are related by local non-crystallographic glide planes and screw axes. Adjacent layers are displaced by a distance of about 1.61 Angstrom in the a direction, resulting in an overall triclinic symmetry of the structure.

  DOI：

  10.1107/s0108270199003765

文献信息

• (+/-)-(3'aα,4'α,6'aα)-3',3'a,4',6'a-Tetrahydro-5,5,<i>N</i>,<i>N</i>-tetramethylspiro[1,3-dioxane-2,2'(1'<i>H</i>)-pentalene]-4'-acetamide, a triclinic crystal structure with local monoclinic pseudosymmetry
  作者：J. W. Bats、S. H. Öhlinger、J. Mulzer

  DOI：10.1107/s0108270199003765

  日期：1999.7.15

  The crystal packing in the title compound, C17H27NO3, shows layers with local pseudo-monoclinic symmetry. The two independent molecules are related by local non-crystallographic glide planes and screw axes. Adjacent layers are displaced by a distance of about 1.61 Angstrom in the a direction, resulting in an overall triclinic symmetry of the structure.