N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide

• ChemBase编号: 163383
• 分子式: C28H40FN3O5SSi
• 平均质量: 577.7832032
• 单一同位素质量: 577.24419715
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/C1CC(CC(=O)O1)O[Si](C(C)(C)C)(C)C)C(C)C)N(C)S(=O)(=O)C)F
• Canonical SMILES: O=C1OC(/C=C/c2c(nc(nc2c2ccc(cc2)F)N(S(=O)(=O)C)C)C(C)C)CC(C1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H40FN3O5SSi/c1-18(2)25-23(15-14-21-16-22(17-24(33)36-21)37-39(8,9)28(3,4)5)26(19-10-12-20(29)13-11-19)31-27(30-25)32(6)38(7,34)35/h10-15,18,21-22H,16-17H2,1-9H3/b15-14+
• InChIKey: WZGPIBBCDYPFDI-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-(propan-2-yl)pyrimidin-2-yl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{5-[(E)-2-{4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl}ethenyl]-4-(4-fluorophenyl)-6-isopropylpyrimidin-2-yl}-N-methylmethanesulfonamide
• 别名: N-[5-[(1E)-2-[4-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]tetrahydro-6-oxo-2H-pyran-2-yl]ethenyl]-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-methanesulfonamide; 5'-O-tert-Butyldimethylsilyl Rosuvastatin Lactone

登记号

• PubChem SID: 162257518
• PubChem CID: 71314417

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.5099
• LogD (pH = 7.4): 5.5099
• Log P: 5.5099
• 摩尔折射率: 147.7942 cm^3
• 极化性: 61.032627 Å^3
• 极化表面积: 98.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Solid

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B691585

Intermediate in the production of Rosuvastatin derivatives.