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

• ChemBase编号: 169305
• 分子式: C23H23FNNaO4
• 平均质量: 419.4211932
• 单一同位素质量: 419.15088072
• SMILES: c1cccc2c1c(c(n2CC)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.[Na+]
• Canonical SMILES: CCn1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.[Na+]
• InChI: InChI=1S/C23H24FNO4.Na/c1-2-25-20-6-4-3-5-19(20)23(15-7-9-16(24)10-8-15)21(25)12-11-17(26)13-18(27)14-22(28)29;/h3-12,17-18,26-27H,2,13-14H2,1H3,(H,28,29);/q;+1/p-1/b12-11+;/t17-,18-;/m1./s1
• InChIKey: KTBBQAQDAUENCT-HDPLEABFSA-M

名称和登记号

名称

• IUPAC标准名: sodium (3R,5S,6E)-7-[1-ethyl-3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC传统名: sodium (3R,5S,6E)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
• 别名: [R*,S*-(E)]-(+/-)-7-[1-Ethyl-3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt; Fluvastatin Impurity; Fluvastatin N-Ethyl Sodium Salt (Fluvastatin Impurity)

登记号

• CAS号: 93936-64-2
• PubChem SID: 162263437
• PubChem CID: 46781628

理论计算性质

• Acid pKa: 4.558062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4215534
• LogD (pH = 7.4): 0.6479205
• Log P: 3.409374
• 摩尔折射率: 121.2736 cm^3
• 极化性: 44.089733 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

详细说明

Toronto Research Chemicals - F601240

Fluvastatin impurity. Fluvastatin ethyl analog; it is used as pharmaceuticals.