6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol hydrate hydrochloride

• ChemBase编号: 170954
• 分子式: C22H28ClF2NO6
• 平均质量: 475.9106264
• 单一同位素质量: 475.15732174
• SMILES: c1cc(cc2c1OC(CC2O)C(CNCC(C1CCc2c(O1)ccc(c2)F)O)O)F.Cl.O
• Canonical SMILES: Fc1ccc2c(c1)CCC(O2)C(CNCC(C1CC(O)c2c(O1)ccc(c2)F)O)O.O.Cl
• InChI: InChI=1S/C22H25F2NO5.ClH.H2O/c23-13-2-5-19-12(7-13)1-4-21(29-19)17(27)10-25-11-18(28)22-9-16(26)15-8-14(24)3-6-20(15)30-22;;/h2-3,5-8,16-18,21-22,25-28H,1,4,9-11H2;1H;1H2
• InChIKey: NNLYRGGZJNHZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol hydrate hydrochloride
• IUPAC传统名: 6-fluoro-2-(2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}-1-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran-4-ol hydrate hydrochloride
• 别名: 6-Fluoro-α-[[[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-4-hydroxy-2H-1-benzopyran-2-methanol Hydrochloride Hydrate; 4-Hydroxy Nebivolol, Hydrochloride Hydrate(Mixture of Diastereomers)

登记号

• CAS号: 178383-76-1
• PubChem SID: 164226864
• PubChem CID: 71433852

理论计算性质

• Acid pKa: 13.396408
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1069934
• LogD (pH = 7.4): 0.40188944
• Log P: 1.9047982
• 摩尔折射率: 104.7891 cm^3
• 极化性: 40.972027 Å^3
• 极化表面积: 91.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Tan Solid

安全信息

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

详细说明

Toronto Research Chemicals - H948530

A metabolite of Nebivolol.

参考文献

• Stoleru, L., et al.: J. Cardiovasc. Pharmacol., 22, 183 (1993)
• Cockcroft, J., et al.: J. Pharmacol. Exp. Ther., 274, 1067 (1993)
• Stoschitzky, K., et al.: Cardiovasc. Drugs Ther., 16, 133 (1993)
• Poole-Wilson, P., et al.: Lancet, 362, 7 (1993)