sodium (3R,5S)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate hydrate

• ChemBase编号: 155064
• 分子式: C24H27FNNaO5
• 平均质量: 451.4630532
• 单一同位素质量: 451.17709547
• SMILES: CC(C)n1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.O.[Na+]
• Canonical SMILES: [O-]C(=O)C[C@@H](C[C@@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O.O.[Na+]
• InChI: InChI=1S/C24H26FNO4.Na.H2O/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);;1H2/q;+1;/p-1/t18-,19-;;/m1../s1
• InChIKey: KKEMYLLTGGQWCE-BAMQSBMESA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5S)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate hydrate
• IUPAC传统名: sodium (3R,5S)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoate hydrate
• 别名: (±)-(3R*,5S*,6E)-7-[3-(4-Fluorophenyl)-1-(1-methyethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic acid sodium salt hydrate; Fluvastatin sodium hydrate

登记号

• MDL号: MFCD20488050
• PubChem SID: 162249202
• PubChem CID: 71312069

理论计算性质

• Acid pKa: 4.55701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.837187
• LogD (pH = 7.4): 1.0636245
• Log P: 3.8259492
• 摩尔折射率: 125.6924 cm^3
• 极化性: 45.93319 Å^3
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: ≥9 mg/mL
• 外观: white to tan powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H25FNO4 ·Na · xH2O

详细说明

Sigma Aldrich - SML0038

Biochem/physiol Actions
Fluvastatin is a competitive inhibitor of hydroxymethylglutaryl-coenzyme A (HMG-CoA) reductase, the enzyme that catalyzes the conversion of HMG-CoA to mevalonic acid, the rate-limiting step in cholesterol biosynthesis. Fluvastatin is antilipemic and is used to reduce plasma cholesterol levels and prevent cardiovascular disease.