714269-57-5 (2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷,1a-Methyl Dapagliflozin)

CAS号:
714269-57-5
中文名称:
2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷
英文名称:
1a-Methyl Dapagliflozin
分子式:
C22H27ClO7
分子量:
438.898586511612

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)名称与标识符

名称

中文别名:
2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷;甲基 1-C-(4-氯-3-((4-乙氧基苯基)甲基)苯基)-alpha-D-吡喃葡萄糖苷;(2S,3r,4s,5s,6r)-2-(4-氯-3-(4-乙氧基苄基)苯基)-6-(羟基甲基)-2-甲氧基四氢-2H-吡喃-3,4,5-三醇;2-氯-5-(1-甲氧基-D-吡喃葡萄糖-I-基)-4`-乙氧基二苯甲烷;2-氯-5-(1-甲氧基-D-吡喃葡萄糖-I-基)-4’-乙氧基二苯甲烷;2-氯-5-(1-甲氧基-D-吡喃葡萄糖-I-基)-4-乙氧基二苯甲烷;达格列净杂质16;达格列净中间体3;达格列净中间体Ⅲ;甲基1-C-[4-氯-3-[(4-乙氧基苯基)甲基]苯基]-alpha-D-吡喃葡萄糖苷;
英文别名:
(2S,3R,4S,5S,6R)-2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol;1α-Methyl Dapagliflozin;α-​D-​Glucopyranoside, methyl 1-​C-​[4-​chloro-​3-​[(4-​ethoxyphenyl)​methyl]​phenyl]​-;α-D-Glucopyranoside, methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-;Methyl 1-C-[4-chloro-3-(4-ethoxybenzyl)phenyl]-α-D-glucopyranoside;Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-D-glucopyranoside;Methyl 1-C-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-alpha-D-glucopyranoside;GKTWLVVOULBRDU-BDHVOXNPSA-N;ahydro-2H-pyran-3,4,5-triol;(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;1a-Methyl Dapagliflozin;Methoxy dapagliflozin;AKOS022175168;Methyl 1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-D-glucopyranoside;(2S,3R,4S,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol;C22H27ClO7;alpha-D-Glucopyranoside, methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-;Methyl 1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]--D-glucopyranoside;UNII-BWH63G5PJQ;(2S,3R,4S,5S,6R)-2-(4-chloro-3-(4-ethoxybenzyl) phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol;AS-47025;714269-57-5;1-Alpha-Methyl Dapagliflozin;F11508;BWH63G5PJQ;SCHEMBL3799163;MFCD27923102;AMY16482;AC-27655;DTXSID50647404;alpha-D-Glucopyranoside, methyl 1-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-;(2S,3R,4S,5S,6R)-2-[4-Chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol;1alpha-Methyl Dapagliflozin;(2S,3R,4S,5S,6R)-2-{4-CHLORO-3-[(4-ETHOXYPHENYL)METHYL]PHENYL}-6-(HYDROXYMETHYL)-2-METHOXYOXANE-3,4,5-TRIOL;DB-109072;

标识符

MDL:
MFCD27923102
InChIKey:
GKTWLVVOULBRDU-BDHVOXNPSA-N
Inchi:
1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
SMILES:
ClC1C=CC(=CC=1CC1C=CC(=CC=1)OCC)[C@]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)物化性质

实验特性

  • LogP : 1.60250
  • PSA : 108.61000
  • 密度 : 1.39±0.1 g/cm3 (20 ºC 760 Torr)

计算特性

  • 精确分子量 : 438.14500
  • 氢键供体数量 : 4
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 7
  • 同位素质量 : 438.1445309g/mol
  • 重原子数量 : 30
  • 复杂度 : 530
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 2.1
  • 拓扑分子极性表面积 : 109

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)安全信息

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)推荐厂家 更多厂家(55)

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)合成路线

合成路线:1 步
反应条件:
参考文献:
Crystalline solvates of amino acid complexes with (1S)-1,5-anhydro-L-C-(3-((phenyl)methyl)phenyl)-D-glucitol were prepared as SGLT2 inhibitors for the treatment of diabetes
, United States, , ,
合成路线:1 步
反应条件:
参考文献:
Crystalline solvates of amino acid complexes with (1S)-1,5-anhydro-L-C-(3-((phenyl)methyl)phenyl)-D-glucitol were prepared as SGLT2 inhibitors for the treatment of diabetes
, World Intellectual Property Organization, , ,

2-氯-5-(1-甲氧基-D-吡喃葡萄糖-1-基)-4-乙氧基二苯甲烷(714269-57-5)参考资料

Reaxys RN:
PubChem CID: