methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 160880
• 分子式: C34H37FN2O5
• 平均质量: 572.6663832
• 单一同位素质量: 572.26865051
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)OC)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: COC(=O)C[C@@H](C[C@@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)O)O
• InChI: InChI=1S/C34H37FN2O5/c1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(39)21-29(40)42-3/h4-17,22,27-28,38-39H,18-21H2,1-3H3,(H,36,41)/t27-,28-/m1/s1
• InChIKey: IRKGCTGBOBRSMG-VSGBNLITSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: methyl (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• 别名: (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Methyl Ester; Atorvastatin Methyl Ester

登记号

• CAS号: 345891-62-5
• PubChem SID: 162255015
• PubChem CID: 10099576

理论计算性质

• Acid pKa: 11.824291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.5330405
• LogD (pH = 7.4): 5.5330253
• Log P: 5.533041
• 摩尔折射率: 162.9675 cm^3
• 极化性: 64.289406 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 58-60°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A791845

Atorvastatin impurity.

参考文献

• Graul, A., et al.: Drugs Future, 22, 956 (1997)