calcium bis((3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)

• ChemBase编号: 72797
• 分子式: C50H46CaF2N2O8
• 平均质量: 880.9836464
• 单一同位素质量: 880.28481386
• SMILES: c1ccc2c(c1)c(c(c(n2)C1CC1)/C=C/[C@@H](O)C[C@H](CC(=O)[O-])O)c1ccc(cc1)F.c1(c(c(c2c(n1)cccc2)c1ccc(cc1)F)/C=C/[C@@H](O)C[C@H](CC(=O)[O-])O)C1CC1.[Ca+2]
• Canonical SMILES: O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)[O-].O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)cccc2)C1CC1)O)CC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1
• InChIKey: RHGYHLPFVJEAOC-FFNUKLMVSA-L

名称和登记号

名称

• IUPAC标准名: calcium bis((3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
• IUPAC传统名: calcium(2+) bis((3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate); calcium bis((3R,5S,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate)
• 别名: Livalo; Pitavastatin calcium

登记号

• CAS号: 147526-32-7
• PubChem SID: 162037718
• PubChem CID: 5282451

理论计算性质

• Acid pKa: 4.1270967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5521677
• LogD (pH = 7.4): 0.88797456
• Log P: 2.9240363
• 摩尔折射率: 126.5763 cm^3
• 极化性: 46.615173 Å^3
• 极化表面积: 93.48 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 纯度: 95+%
• 成盐信息: Calcium

详细说明

Selleck Chemicals - S1759

Research Area: Cardiovascular Disease
Biological Activity:
Pitavastatin calcium(Livalo) is a novel member of the medication class of statins. Like the other statins, it is an inhibitor of HMG-CoA reductase, the enzyme that catalyses the first step of cholesterol synthesis. Most statins are metabolised in part by one or more hepatic cytochrome P450 enzymes, leading to an increased potential for drug interactions and problems with certain foods (such as grapefruit juice). Pitavastatin appears to be a substrate of CYP2C9, and not CYP3A4 (which is a common source of interactions in other statins). [1] 

参考文献

• http://en.wikipedia.org/wiki/Pitavastatin