sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2H5)phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase编号: 160867
• 分子式: C33H34FN2NaO5
• 平均质量: 580.6216332
• 单一同位素质量: 580.2349447
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F)c1ccccc1.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C33H35FN2O5.Na/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1
• InChIKey: VVRPOCPLIUDBSA-CNZCJKERSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-(^2H₅)phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC传统名: sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-(^2H₅)phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• 别名: (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-(phenyl-d5)-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Sodium; Lipitor-d5 Sodium; Atorvastatin-d5 Sodium Salt

登记号

• PubChem SID: 162255002
• PubChem CID: 23673060

理论计算性质

• Acid pKa: 4.3280535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.188813
• LogD (pH = 7.4): 2.444739
• Log P: 5.387147
• 摩尔折射率: 169.0355 cm^3
• 极化性: 62.10015 Å^3
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Tan Solid
• 熔点: >205°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere

详细说明

Toronto Research Chemicals - A791752

A deuterated selective, competitive HMG-CoA reductase inhibitor. Atorvastatin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.

参考文献

• Kearney, A.S., et al.: Pharm. Res., 10, 1461 (1993)
• Heinonen, T.M., et al.: Clin. Ther., 18, 853 (1993)
• Whitfield, L.R., et al.: Eur. J. Drug Metab. Pharmacokinet., 25, 97 (1993)