8-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase编号: 179726
• 分子式: C16H23ClN2O3
• 平均质量: 326.81842
• 单一同位素质量: 326.13972029
• SMILES: c12c([nH]c(=O)cc2)c(ccc1C(C(NC(C)C)CC)O)O.Cl
• Canonical SMILES: CCC(C(c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C.Cl
• InChI: InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H
• InChIKey: AEQDBKHAAWUCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC传统名: 8-hydroxy-5-{1-hydroxy-2-[(propan-2-yl)amino]butyl}-1,2-dihydroquinolin-2-one hydrochloride
• 别名: Procaterol Hydrochloride

登记号

• CAS号: 72332-33-3
• PubChem SID: 164235636
• PubChem CID: 656601

理论计算性质

• Acid pKa: 8.519182
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.2235061
• LogD (pH = 7.4): -0.0811332
• Log P: 0.88412946
• 摩尔折射率: 84.5808 cm^3
• 极化性: 31.786533 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: A long-acting beta-2 Adrenergic receptor agonist; Bronchodilator; Sympathomimetic

产品相关信息

• 成盐信息: HCl
• 应用领域: Bronchodilator agent; Sympathomimetic

参考文献

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• Shimizu, T. et al., Xenobiotica, 1978, 8, 705, (metab)
• Kido, M. et al., Chem. Pharm. Bull., 1982, 30, 44, (cryst struct, bibl)
• Wright, D.S. et al., J. Chromatogr., 1987, 417, 223, (hplc)
• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 4089
• Yoshizaki, S. et al., Chem. Pharm. Bull., 1993, 41, 1305, (sar)
• Yamaguchi, M. et al., J. Asthma, 1995, 32, 125, (pharmacol)
• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 1587
• Yoshimura, T. et al., Pharmacology, 1997, 54, 144, (pharmacol)