[(3S)-3-aminobutyl](methyl)aminedihydrochloride | 1309562-91-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [(3S)-3-aminobutyl](methyl)aminedihydrochloride
• 英文别名: (3S)-1-N-methylbutane-1,3-diamine;dihydrochloride
• CAS: 1309562-91-1
• 化学式: C5H16Cl2N2
• 分子量: 175.1
• InChiKey: VGVGUVBBPCFYTH-XRIGFGBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.79
• 重原子数：
  9
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  38
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  methyl 3-benzyloxy-5-(4-fluorobenzylcarbamoyl)-4-oxo-1-(2-oxoethyl)-1,4-dihydropyridine-2-carboxylate 、 [(3S)-3-aminobutyl](methyl)aminedihydrochloride 、 (4S,12aS)-N-[(4-fluorophenyl)methyl]-1,4-dimethyl-6,8-dioxo-7-[(phenylmethyl)oxy]-1,2,3,4,6,8,12,12a-octahydropyrido[1',2':4,5]pyrazino[1,2-a]pyrimidine-9-carboxamide 以to give the title compound as a tan solid (7 mg, 44% 2 steps)的产率得到(4S,12aS)-N-[(4-fluorophenyl)methyl]-7-hydroxy-1,4-dimethyl-6,8-dioxo-1,2,3,4,6,8,12,12a-octahydropyrido[1',2':4,5]pyrazino[1,2-a]pyrimidine-9-carboxamide
  参考文献：
  名称：

  Polycyclic carbamoylpyridone derivative having hiv integrase inhibitory activity

  摘要：

  本发明提供了一种新型化合物(I)，如下所示，具有抗病毒活性，特别是HIV整合酶抑制活性，以及含有该化合物的药物，特别是抗HIV药物，以及其制备方法和中间体。(其中Z1为NR4;R1为氢或低碳基;X为单键，从O、S、SO、SO2和NH中选择的杂原子基团，或低碳基或低碳烯基，在其中杂原子基团可以介入;R2为可选取代芳基;R3为氢、卤素、羟基、可选取代的低碳基等;R4和Z2共同形成环，形成多环化合物，包括例如三环或四环化合物。

  公开号：

  US20090318421A1

文献信息

• Substituted 5-hydroxy-3,4,6,9,9a, 10-hexanhydro-2h-1-oxa04a,8a-diaza-anthracene-6,10-dioness
  申请人：Shionogi & Co., Ltd.

  公开号：US08129385B2

  公开（公告）日：2012-03-06

  The present invention is directed to a class of substituted 5-hydroxy-3,4,6,9,9a,10-hexahydro-2H-1-oxa-4a,8a-diaza-anthracene-6,10-diones useful as anti-HIV agents. The compounds have the formula: Z═O; R20, R21, R22, R23, R24 and R25 independently are hydrogen, C1-C8 alkyl, (C6-C14)aryl-(C1-C8)alkyl, C6-C14 aryl, or alkoxy; the stereochemistry of an asymmetric carbon represented by * shows R- or S-configuration, or a mixture thereof; RX is hydrogen; R14 is hydrogen or optionally substituted lower alkyl; R3 is hydrogen; R1 is hydrogen or lower alkyl; R is halogen; and m is 1, 2 or 3; or a pharmaceutically acceptable salt thereof.

  本发明涉及一类取代的5-羟基-3,4,6,9,9a,10-六氢-2H-1-氧杂-4a,8a-二氮蒽-6,10-二酮，可用作抗HIV剂。化合物的式子为：Z = O；R20，R21，R22，R23，R24和R25分别是氢，C1-C8烷基，(C6-C14)芳基-(C1-C8)烷基，C6-C14芳基或烷氧基；由*表示的不对称碳的立体化学构型显示为R-或S-构型，或其混合物；RX为氢；R14为氢或可选取代的低烷基；R3为氢；R1为氢或低烷基；R为卤素；m为1、2或3；或其药学上可接受的盐。
• POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY
  申请人：Johns Brian Alvin

  公开号：US20120115875A1

  公开（公告）日：2012-05-10

  The present invention is to provide a novel compound (I) shown below, having the anti-virus activity, particularly the HIV integrase inhibitory activity, and a drug containing the same, particularly an anti-HIV drug, as well as a process and an intermediate thereof. (wherein Z 1 is NR 4 ; R 1 is hydrogen or lower alkyl; X is a single bond, a hetero atom group selected from O, S, SO, SO 2 and NH, or lower alkylene or lower alkenylene in which the hetero atom group may intervene; R 2 is optionally substituted aryl; R 3 is hydrogen, a halogen, hydroxy, optionally substituted lower alkyl etc; and R 4 and Z 2 part taken together forms a ring, to form a polycyclic compound, including e.g., a tricyclic or tetracyclic compound.

  本发明提供了一种新型化合物（I），其具有抗病毒活性，特别是HIV整合酶抑制活性，以及含有该化合物的药物，特别是抗HIV药物，以及其制备方法和中间体。（其中Z1为NR4；R1为氢或低碳基；X为单键，从O、S、SO、SO2和NH中选择的杂原子基团，或低碳基或低碳烯基，其中杂原子基团可以介入；R2为可选取代芳基；R3为氢、卤素、羟基、可选取代的低碳基等；R4和Z2共同形成环，形成多环化合物，包括三环或四环化合物等。）
• Substituted 10-hydroxy-9,11-dioxo-2,3,4a,5,9,11,13,13a-octahydro-1h-pyrido[1,2-α]pyrrolo[1′,2′:3,4]imidazo[1,2-d]pyrazine-8-carboxamides
  申请人：Shionogi & Co., Ltd.

  公开号：US08778943B2

  公开（公告）日：2014-07-15

  The present invention is directed to a class of substituted 10-hydroxy-9,11-dioxo-2,3,4a,5,9,11,13,13a-octahydro-1H-pyrido[1,2-a]pyrrolo[1′,2′:3,4]imidazo[1,2-d]pyrazine-8-carboxamides useful as anti-HIV agents. The compounds have the formula (I-1-1): wherein ring A is an optionally substituted hexahydro-1H-pyrrolo[1,2-c]-imidazole; R14 and RX are independently hydrogen or optionally substituted lower alkyl; R3 is selected from various groups; R1 is hydrogen or lower alkyl; R is halogen; m is 0, 1, 2 or 3; or a pharmaceutically acceptable salt thereof.

  本发明涉及一类取代的10-羟基-9,11-二氧化-2,3,4a,5,9,11,13,13a-八氢-1H-吡啶[1,2-a]吡咯[1′,2′:3,4]咪唑[1,2-d]吡嗪-8-羧酰胺，用作抗HIV剂。化合物的式子为(I-1-1)：其中环A是可选的取代的六氢-1H-吡咯[1,2-c]-咪唑；R14和RX独立地为氢或可选的取代的低碳基；R3从各种基团中选择；R1为氢或低碳基；R为卤素；m为0、1、2或3；或其药学上可接受的盐。
• Substituted pyrido[1',2':4,5]pyrazino[1,2-a]pyrimidines as HIV integrase inhibitors
  申请人：Shionogi & Co., Ltd.

  公开号：US09273065B2

  公开（公告）日：2016-03-01

  The present invention is directed to a class of substituted pyrido[1′2′:4,5]pyrazino[1,2-a]-pyrimidines useful as intermediates in the production of anti-HIV agents. The compounds have the formula (I-24b): wherein Re is one or two halogen; Rz is C1-8alkyl; Rz is hydrogen, C3-6cycloalkyl, heterocyclyl, or C1-8alkyl optionally substituted with hydroxy, C3-6cycloalkyl, alkoxy, heterocyclyl, heteroaryl, C6-14aryl, or amino, wherein said amino may be optionally substituted with —C(O)C1-8alkyl or C1-8alkyl; and P1 is C6-14arylC1-8alkyl; or a pharmaceutically acceptable salt thereof.

  本发明涉及一类取代的吡啶并[1′2′:4,5]吡嗪[1,2-a]-嘧啶衍生物，作为生产抗HIV药物的中间体。该化合物的化学式为(I-24b):其中Re为一或两个卤素; Rz为C1-8烷基; Rz为氢、C3-6环烷基、杂环基或C1-8烷基，可选地被羟基、C3-6环烷基、烷氧基、杂环基、杂环芳基、C6-14芳基或氨基取代，其中所述氨基可选地被—C(O)C1-8烷基或C1-8烷基取代; P1为C6-14芳基C1-8烷基;或其药学上可接受的盐。
• SUBSTITUTED CYCLOPENTA[4,5]OXAZOLO[3,2-a]PYRIDO[1,2-d]PYRAZINES AS HIV INTEGRASE INHIBITORS
  申请人：Shionogi & Co., Ltd.

  公开号：US20160137666A1

  公开（公告）日：2016-05-19

  The present invention is to provide a novel compound (I) shown below, having the anti-virus activity, particularly the HIV integrase inhibitory activity, and a drug containing the same, particularly an anti-HIV drug, as well as a process and an intermediate thereof. (wherein Z 1 is NR 4 ; R 1 is hydrogen or lower alkyl; X is a single bond, a hetero atom group selected from O, S, SO, SO 2 and NH, or lower alkylene or lower alkenylene in which the hetero atom group may intervene; R 2 is optionally substituted aryl; R 3 is hydrogen, a halogen, hydroxy, optionally substituted lower alkyl etc; and R 4 and Z 2 part taken together forms a ring, to form a polycyclic compound, including e.g., a tricyclic or tetracyclic compound.

  本发明提供了一种新型化合物(I)，如下所示，具有抗病毒活性，特别是HIV整合酶抑制活性，以及含有该化合物的药物，特别是抗HIV药物，以及其制备方法和中间体。(其中Z1为NR4;R1为氢或低碳基;X为单键，从O、S、SO、SO2和NH中选择的杂原子基团，或杂原子基团可能介入的低碳基或低烯基;R2为可选取代芳基;R3为氢、卤素、羟基、可选取代的低碳基等;R4和Z2共同形成环，形成多环化合物，包括三环或四环化合物等)。