1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-[N-((R)-α-carboxybenzyl)carbamoylmethoxy]-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine | 501692-39-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-[N-((R)-α-carboxybenzyl)carbamoylmethoxy]-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine
• 英文别名: (2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid；(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
• CAS: 501692-39-3
• 化学式: C₃₃H₄₁N₃O₆S₂
• 分子量: 639.837
• InChiKey: AZRFWFFOIWXVAM-WJOKGBTCSA-N

物化性质

• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  44
• 可旋转键数：
  14
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  159
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-[N-((R)-α-carboxybenzyl)carbamoylmethoxy]-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine 在 N-甲基吗啉 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.67h， 生成 1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-(N-{(R)-α-[N-((S)-1-carboxy-4-aminobutyl)carbamoyl]benzyl}carbamoylmethoxy)-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine
  参考文献：
  名称：

  BENZOTHIAZEPINE AND BENZOTHIADIAZEPINE DERIVATIVES WITH ILEAL BILE ACID TRANSPORT (IBAT) INHIBITORY ACTIVITY FOR THE TREATMENT HYPERLIPIDAEMIA

  摘要：

  公开号：

  EP1427423B9
• 作为产物：
  描述：

  1,1-dioxo-2-(4-methoxybenzyl)-3,3-dibutyl-5-phenyl-7-methylthio-8-(t-butoxycarbonylmethoxy)-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine 在 2,6-二甲基吡啶 、 三乙基硅烷 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 生成 1,1-dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-[N-((R)-α-carboxybenzyl)carbamoylmethoxy]-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepine
  参考文献：
  名称：

  BENZOTHIAZEPINE AND BENZOTHIADIAZEPINE DERIVATIVES WITH ILEAL BILE ACID TRANSPORT (IBAT) INHIBITORY ACTIVITY FOR THE TREATMENT HYPERLIPIDAEMIA

  摘要：

  公开号：

  EP1427423B9

文献信息

• [EN] BENZOTHIAZEPINE AND BENZOTHIADIAZEPINE DERIVATIVES WITH ILEAL BILE ACID TRANSPORT (IBAT) INHIBITORY ACTIVITY FOR THE TREATMENT HYPERLIPIDAEMIA<br/>[FR] DERIVES DE BENZOTHIAZEPINE ET DE BENZOTHIADIAZEPINE PRESENTANT UNE ACTIVITE INHIBITRICE DU TRANSPORT DES ACIDES BILIAIRES ILEAUX (IBAT), DESTINES AU TRAITEMENT DE L'HYPERLIPIDEMIE
  申请人：ASTRAZENECA AB

  公开号：WO2003022286A1

  公开（公告）日：2003-03-20

  The present invention relates to compounds of formula (I) wherein R?v, R1, R2, Rx, Ry, M, Rz, v, R3, R4, R5 and R6¿ are as defined within; pharmaceutically acceptable salts, solvates, solvates of such salts and prodrugs thereof and their use as ileal bile acid transport (IBAT) inhibitors for the treatment of hyperlipidaemia. Processes for their manufacture and pharmaceutical compositions containing them are also described.

  本发明涉及式(I)化合物，其中Rv，R1，R2，Rx，Ry，M，Rz，v，R3，R4，R5和R6是如定义的；其药学上可接受的盐，溶剂，该类盐的溶剂和其前药的用途作为回肠胆酸转运（IBAT）抑制剂，用于治疗高脂血症。还描述了它们的制造过程和含有它们的制药组合物。
• Benzothiazepine and benzothiazepine derivatives with ileal bile acid transport (ibat) inhibitory activity for the treatment hyperlipidaemia
  申请人：Starke Ingemar

  公开号：US20050038009A1

  公开（公告）日：2005-02-17

  The present invention relates to compounds of formula (I) wherein R v , R 1 , R 2 , R x , R y , M, R z , v, R 3 , R 4 , R 5 and R 6 are as defined within; pharmaceutically acceptable salts, solvates, solvates of such salts and prodrugs thereof and their use as ileal bile acid transport (IBAT) inhibitors for the treatment of hyperlipidaemia. Processes for their manufacture and pharmaceutical compositions containing them are also described.

  本发明涉及式(I)化合物，其中Rv、R1、R2、Rx、Ry、M、Rz、v、R3、R4、R5和R6的定义如下；药学上可接受的盐、溶剂、这些盐的溶剂和其前药，并且它们的用途是作为追随性胆汁酸转运（IBAT）抑制剂，用于治疗高脂血症。还描述了它们的制造过程和包含它们的制药组合物。
• [EN] BENZOTHIADIAZEPINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] COMPOSES CHIMIQUES
  申请人：——

  公开号：WO2003091232A3

  公开（公告）日：2003-12-24
• BENZOTHIADIAZEPINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  申请人：Astrazeneca AB

  公开号：EP1501813A2

  公开（公告）日：2005-02-02
• Benzothiadiazepine derivatives, processes for their preparation and pharmaceutical compositions containing them
  申请人：Albireo AB

  公开号：EP1501813B1

  公开（公告）日：2013-08-14