(3R)-3-benzyl-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide | 1334427-95-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (3R)-3-benzyl-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
• 英文别名: (3R)-3-benzyl-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
• CAS: 1334427-95-0
• 化学式: C₂₆H₂₈FN₃O₃S
• 分子量: 481.591
• InChiKey: HFMVTQDETDQVOH-JOCHJYFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  70.3
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (R)-2,6-difluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzenesulfonamide 在 potassium tert-butylate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 二甲基亚砜 为溶剂， 反应 0.83h， 生成 (3R)-3-benzyl-9-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
  参考文献：
  名称：

  Synthesis of Amino-Benzothiaoxazepine-1,1-dioxides Utilizing a Microwave-Assisted, S_NAr Protocol

  摘要：

  The development of a microwave-assisted, intermolecular SNAr protocol for the synthesis of a 126-member benzothiaoxazepine-1,1-dioxide library is reported. Diversification of 12 benzothiaoxazepine-1,1-dioxides was achieved in rapid fashion utilizing a variety of 2 degrees amines; and amino alcohols to generate an 80-member library. A second 48-member library was subsequently generated via a two-step alkylation, intermolecular SNAr diversification protocol.

  DOI：

  10.1021/co200076j

文献信息

• Synthesis of Amino-Benzothiaoxazepine-1,1-dioxides Utilizing a Microwave-Assisted, S_NAr Protocol
  作者：Alan Rolfe、Farman Ullah、Thiwanka B. Samarakoon、Ryan D. Kurtz、Patrick Porubsky、Benjamin Neuenswander、Gerald H. Lushington、Conrad Santini、Michael G. Organ、Paul R. Hanson

  DOI：10.1021/co200076j

  日期：2011.11.14

  The development of a microwave-assisted, intermolecular SNAr protocol for the synthesis of a 126-member benzothiaoxazepine-1,1-dioxide library is reported. Diversification of 12 benzothiaoxazepine-1,1-dioxides was achieved in rapid fashion utilizing a variety of 2 degrees amines; and amino alcohols to generate an 80-member library. A second 48-member library was subsequently generated via a two-step alkylation, intermolecular SNAr diversification protocol.