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

• ChemBase编号: 122548
• 分子式: C66H68CaF2N4O10
• 平均质量: 1155.3417264
• 单一同位素质量: 1154.45294182
• SMILES: c1(c(n(c(c1c1ccccc1)c1ccc(cc1)F)CC[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)C(=O)Nc1ccccc1.c1(c(n(c(c1c1ccccc1)c1ccc(cc1)F)CC[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)C(=O)Nc1ccccc1.[Ca+2]
• 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.O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Ca+2]
• InChI: InChI=1S/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
• InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L

名称和登记号

名称

• IUPAC标准名: calcium bis((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: calcium bis(atorvastatin(1-))
• 别名: (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Calcium Salt; Atorvastatin Hemicalcium; CI 981; Lipitor; Sortis; Tahor; YM 548; Atorvastatin Calcium Salt; Atorvastatin calcium; calcium (3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate; Atorvastatin calcium (Lipitor)

登记号

• CAS号: 134523-03-8
• MDL号: MFCD03613598
• PubChem SID: 162216901
• PubChem CID: 60822

理论计算性质

• Acid pKa: 4.3280535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1888137
• LogD (pH = 7.4): 2.4447544
• Log P: 5.387147
• 摩尔折射率: 169.0355 cm^3
• 极化性: 62.080032 Å^3
• 极化表面积: 114.62 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 176-178°C

安全信息

• 保存条件: -20°C Freezer

药理学性质

• 作用靶点: HMG-CoA Reductase

产品相关信息

• 纯度: 95+%
• 成盐信息: Ca2+; Calcium

详细说明

Toronto Research Chemicals - A791750

A 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)