N-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-N'-[2-(2-{6-[(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-hexylamino}-ethyldisulfanyl)-ethyl]-hexane-1,6-diamine | 91657-63-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶烷
• 英文名称: N-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-N'-[2-(2-{6-[(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-hexylamino}-ethyldisulfanyl)-ethyl]-hexane-1,6-diamine
• 英文别名: N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[2-[2-[6-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine
• CAS: 91657-63-5
• 化学式: C₃₄H₅₄N₄O₄S₂
• 分子量: 646.959
• InChiKey: AOVGGARUNFMLQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  44
• 可旋转键数：
  25
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  136
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  2-羟甲基-1,4-苯并二噁烷对甲苯磺酸酯 在 碘 、 potassium carbonate 、 potassium iodide 作用下， 以 乙醇 、 水 为溶剂， 反应 50.5h， 生成 N-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-N'-[2-(2-{6-[(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-hexylamino}-ethyldisulfanyl)-ethyl]-hexane-1,6-diamine
  参考文献：
  名称：

  Melchiorre; Gulini; Giardina, European Journal of Medicinal Chemistry, 1984, vol. 19, # 1, p. 37 - 42

  摘要：

  DOI：

文献信息

• Structure-activity relationships among di- and tetramine disulfides related to benextramine
  作者：M. Alvarez、R. Granados、D. Mauleon、G. Rosell、M. Salas、J. Salles、N. Valls

  DOI：10.1021/jm00390a011

  日期：1987.7

  The synthesis and irreversible alpha-blocking activity in the rat vas deferens of a series of tetra- and diamine disulfides 2-38, structural analogues of benextramine (BHC), are described. All compounds containing a central cystamine moiety displayed an irreversible alpha-adrenergic blockade at concentrations ranging from 10(-4) to 6 X 10(-6)M. Potency was increased in cystamines N,N'-disubstituted with 6-aminohexyl groups, especially when the outer nitrogen atoms bear arylalkyl substituents or are enclosed in a ring. However, N,N,N',N'-tetrasubstituted cystamines were poor blockers. Structural specificity in the outer portion of the tetramine disulfide is low, since many types of substituents gave rise to potent alpha-blockers. Even replacement of the outer amines with nonbasic ethers or amides was observed to maintain irreversible alpha-blockade.
• ALVAREZ, M.;GRANADOS, R.;MAULEON, D.;ROSELL, G.;SALAS, M.;SALLES, J.;VALL+, J. MED. CHEM., 30,(1987) N 7, 1186-1193
  作者：ALVAREZ, M.、GRANADOS, R.、MAULEON, D.、ROSELL, G.、SALAS, M.、SALLES, J.、VALL+

  DOI：——

  日期：——