CAS 329045-45-6 Remogliflozin (HCID 9846588)

基本情報

CAS: 329045-45-6
標準SMILES: Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIKey: GSINGUMRKGRYJP-VZWAGXQNSA-N
分子式: C23H34N2O7
平均分子量: 450.5 g/mol
単同位体質量: 450.23660143

名称と識別子

優先名称: Remogliflozin
IUPAC: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
英語名: ReMogliflozin A
分子式: C23H34N2O7
分子量: 450.53

名称と別名

remogliflozinRemogliflozin A329045-45-6UNII-13ZPK7A4MJ13ZPK7A4MJREMOGLIFLOZIN [WHO-DD]beta-D-Glucopyranoside, 5-methyl-4-((4-(1-methylethoxy)phenyl)methyl)-1-(1-methylethyl)-1H-pyrazol-3-ylDTXSID30186563.BETA.-D-GLUCOPYRANOSIDE, 5-METHYL-4-((4-(1-METHYLETHOXY)PHENYL)METHYL)-1-(1-METHYLETHYL)-1H-PYRAZOL-3-YLRefChem:178832DTXCID701090542-(4-propan-2-yloxyphenyl)-1-(5-propan-2-yl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1H-pyrazol-4-yl)ethanone

名称をさらに表示

GSK 189074Remogliflozin - GSK 1890745-Methyl-1-(propan-2-yl)-4-(4-(propan-2-yloxy) benzyl)-1H-pyrazol-3-yl--D-glucopyranosideβ-D-Glucopyranoside, 5-methyl-4-[[4-(1-methylethoxy)phenyl]methyl]-1-(1-methylethyl)-1H-pyrazol-3-yl

2-(4-propan-2-yloxyphenyl)-1-[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]ethanone(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triolorb1702881SCHEMBL2253397CHEMBL3958686GSINGUMRKGRYJP-VZWAGXQNSA-NBDBM50559517

物性

構造計算による物性

XLogP: 2.2
極性表面積: 126 Å²
水素結合供与体数: 4
水素結合受容体数: 8
回転可能結合数: 8
重原子数: 32
形式電荷: 0
複雑度: 573

物理化学的性質

沸点: 637.6 · 637.6±55.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
外見: A crystalline solid
酸解離定数(Pka): 12.66 · 12.66±0.70(Predicted)
色: Light yellow to yellow