tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 169192
• 分子式: C29H40FN3O6S
• 平均质量: 577.7078032
• 单一同位素质量: 577.26218524
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: O=C(OC(C)(C)C)C[C@H]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)OC(O1)(C)C
• InChI: InChI=1S/C29H40FN3O6S/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+/t21-,22-/m1/s1
• InChIKey: WIFPCEOJTKZGSA-UQECUQMJSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: (4R,6S)-6-[(1E)-2-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]-5-pyrimidinyl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester

登记号

• CAS号: 289042-12-2
• PubChem SID: 162263324
• PubChem CID: 9916218

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.8252387
• LogD (pH = 7.4): 4.8252387
• Log P: 4.8252387
• 摩尔折射率: 152.22 cm^3
• 极化性: 60.64295 Å^3
• 极化表面积: 107.92 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: Chloroform; DMSO; Methanol
• 外观: White Solid
• 熔点: 153-155°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F595400

A Rosuvastatin (R700500) intermediate as HMG-CoA reductase inhibitor.

参考文献

• Beck, et al.: J. Med. Chem., 33, 52 (1999)