2-(dimethylamino)-1-[14',24',31'-tris[2-(dimethylamino)acetyl]-4-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]ethanone | 127516-87-4

• 分子结构分类: 有机化合物
• 英文名称: 2-(dimethylamino)-1-[14',24',31'-tris[2-(dimethylamino)acetyl]-4-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]ethanone
• CAS: 127516-87-4
• 化学式: C₆₃H₈₅N₉O₆S₂
• 分子量: 1128.56
• InChiKey: ZHJDDXFVTTZCRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.01
• 重原子数：
  80.0
• 可旋转键数：
  10.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  147.55
• 氢给体数：
  2.0
• 氢受体数：
  13.0

反应信息

• 作为反应物：
  描述：

  2-(dimethylamino)-1-[14',24',31'-tris[2-(dimethylamino)acetyl]-4-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]ethanone 在 manganese(IV) oxide 、 sodium tetrahydroborate 、 4 A molecular sieve 、 ammonium acetate 作用下， 以 吡啶 、 苯 为溶剂， 反应 4.75h， 生成 1-[4-[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]-14',24',31'-tris[2-(dimethylamino)acetyl]spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]-2-(dimethylamino)ethanone
  参考文献：
  名称：

  Breslow, Ronald; Canary, James W.; Varney, Michael, Journal of the American Chemical Society, 1990, vol. 112, # 13, p. 5212 - 5219

  摘要：

  DOI：
• 作为产物：
  描述：

  2-(dimethylamino)-1-[14',24',31'-tris[2-(dimethylamino)acetyl]-4-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]ethanone 在 盐酸 作用下， 以 四氢呋喃 为溶剂， 反应 17.0h， 以74%的产率得到2-(dimethylamino)-1-[14',24',31'-tris[2-(dimethylamino)acetyl]-4-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]spiro[1,3-dithiolane-2,19'-7,14,24,31-tetrazapentacyclo[30.2.2.23,6.215,18.220,23]dotetraconta-1(34),3(42),4,6(41),15(40),16,18(39),20,22,32,35,37-dodecaene]-7'-yl]ethanone
  参考文献：
  名称：

  Breslow, Ronald; Canary, James W.; Varney, Michael, Journal of the American Chemical Society, 1990, vol. 112, # 13, p. 5212 - 5219

  摘要：

  DOI：

文献信息

• BRESLOW, RONALD;CANARY, JAMES W.;VARNEY, MICHAEL;WADDELL, SHERMAN T.;YANG+, J. AMER. CHEM. SOC., 112,(1990) N3, C. 5212-5219
  作者：BRESLOW, RONALD、CANARY, JAMES W.、VARNEY, MICHAEL、WADDELL, SHERMAN T.、YANG+

  DOI：——

  日期：——