9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydrooxazolo<2,3-a>isoindol-5(9bH)-one | 160552-32-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydrooxazolo<2,3-a>isoindol-5(9bH)-one
• CAS: 160552-32-9
• 化学式: C₁₇H₂₁NO₂
• 分子量: 271.359
• InChiKey: PLBHUDAWZJGXGL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.83
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydrooxazolo<2,3-a>isoindol-5(9bH)-one 以 xylene 为溶剂， 生成 1-p-Tolyl-4,5,7,8,9,10-hexahydro-1H,3H-benzo[f][1,4]oxazocin-6-one
  参考文献：
  名称：

  Structure of 2-(2-hydroxyethyl)-1-p-tolyl-4,5,6,7-tetrahydro-3(1H)-isoindolone

  摘要：

  The flexible cyclohexene ring of the isoindole moiety, as indicated by the positional disorder of the C5 and C6 atoms, assumes two kinds of half-chair conformation, H-4(5) or H-5(4), at an equilibrium ratio of 68:32. The planar pyrrole ring forms dihedral angles of 76.45 (3) and 86.21 (9)degrees with the best planes through the 1-p-tolyl and 2-ethyl moieties, respectively. Both moieties occupy a cis position with respect to the pyrrole ring [N2--C1--C12--C13 = 98.9 (2), Cl-N2-C8-C9 = 82.0 (2)degrees].

  DOI：

  10.1107/s0108270193004238
• 作为产物：
  描述：

  C.I.酸性橙108 、 cis-2-(4-methylbenzoyl)cyclohexane-1-carboxylic acid 在 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 生成 9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydrooxazolo<2,3-a>isoindol-5(9bH)-one
  参考文献：
  名称：

  Structure of 2-(2-hydroxyethyl)-1-p-tolyl-4,5,6,7-tetrahydro-3(1H)-isoindolone

  摘要：

  The flexible cyclohexene ring of the isoindole moiety, as indicated by the positional disorder of the C5 and C6 atoms, assumes two kinds of half-chair conformation, H-4(5) or H-5(4), at an equilibrium ratio of 68:32. The planar pyrrole ring forms dihedral angles of 76.45 (3) and 86.21 (9)degrees with the best planes through the 1-p-tolyl and 2-ethyl moieties, respectively. Both moieties occupy a cis position with respect to the pyrrole ring [N2--C1--C12--C13 = 98.9 (2), Cl-N2-C8-C9 = 82.0 (2)degrees].

  DOI：

  10.1107/s0108270193004238