sodium (3S,5R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase编号: 177610
• 分子式: C22H27FN3NaO6S
• 平均质量: 503.5194532
• 单一同位素质量: 503.1502291
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)C(C)C)N(S(=O)(=O)C)C)F.[Na+]
• Canonical SMILES: O[C@H](C[C@@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C.[Na+]
• InChI: InChI=1S/C22H28FN3O6S.Na/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;+1/p-1/b10-9+;/t16-,17-;/m0./s1
• InChIKey: RGEBGDYYHAFODH-ZSVJWCLNSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3S,5R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: sodium (3S,5R,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• 别名: (3S,5R,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Sodium Salt; (3S,5R)-Rosuvastatin Sodium Salt; ent-Rosuvastatin Sodium Salt

登记号

• PubChem SID: 164233520
• PubChem CID: 71752112

理论计算性质

• Acid pKa: 4.0000324
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.4135099
• LogD (pH = 7.4): -1.2360909
• Log P: 1.9229605
• 摩尔折射率: 132.2754 cm^3
• 极化性: 48.024193 Å^3
• 极化表面积: 143.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 112-120°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere
• 保存注意事项: Hygroscopic

详细说明

Toronto Research Chemicals - R700515

An enantiomer of Rosuvastatin (R700500).