8,9-dimethoxy-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide | 18332-21-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 8,9-dimethoxy-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide
• 英文别名: 8,9-Dimethoxy-3-oxo-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo<2,3-a>isochinolin-1-oxid；8,9-dimethoxy-10b-methyl-1-oxo-1,5,6,10b-tetrahydro-2H-1λ⁴-thiazolo[2,3-a]isoquinolin-3-one；8,9-dimethoxy-10b-methyl-1-oxo-5,6-dihydro-[1,3]thiazolo[2,3-a]isoquinolin-3-one
• CAS: 18332-21-3
• 化学式: C₁₄H₁₇NO₄S
• 分子量: 295.359
• InChiKey: IZKVNVLTFIEIFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.02
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  1-甲基-6,7-二甲氧基-3,4-二氢异喹啉 在 双氧水 、 对甲苯磺酸 作用下， 以 苯 为溶剂， 反应 11.0h， 生成 8,9-dimethoxy-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide
  参考文献：
  名称：

  Nair,M.D. et al., Indian Journal of Chemistry, 1967, vol. 5, p. 221 - 223

  摘要：

  DOI：

文献信息

• Two thiazolino[2,3-<i>a</i>]isoquinolinone<i>S</i>-oxides
  作者：Andrzej Gzella、Maria D. Rozwadowska、Agnieszka Sulima

  DOI：10.1107/s0108270101016638

  日期：2001.12.15

  The structures of two racemic thiazolino[2,3-a]isoquinolinone S-oxides, i.e. 8,9-dimethoxy-2,3,5,6-tetrahydro-10bH-thiazolo[2,3-a]isoquinolin-3-one 1-oxide [C13H15NO4S, (IIa)] and 8,9-dimethoxy-10b-methyl-2,3,5,6-tetrahydro-10bH-thiazolo- [2,3-a]isoquinolin-3-one 1-oxide [C14H17NO4S, (IIb)], are described. The thiazolinone ring in (IIa) exists in an envelope conformation, while in (IIb), it assumes a half-chair conformation. In (IIa) and (IIb), the six-membered heterocyclic ring adopts an envelope conformation. The O atom at sulfur is oriented in a pseudo-axial position, whereas the H atom in (IIa) and the methyl group in (IIb), linked to the stereogenic C centre, occupy a bisectional position with respect to the partially saturated pyridine ring and a pseudo-axial position with respect to the thiazolinone ring. In both structures, the S=O group and the substituent at the stereogenic C centre are trans with respect to one another. Intermolecular C-H . . .O hydrogen bonds are observed in the crystal lattice of (IIa) and (IIb).