5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 171579
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(cc2c(cc1CC)CC(C2)NC[C@H](O)c1c2c(c(cc1)O)[nH]c(=O)cc2)CC
• Canonical SMILES: CCc1cc2CC(Cc2cc1CC)NC[C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O
• InChI: InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
• InChIKey: QZZUEBNBZAPZLX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: indacaterol
• 别名: 5-[(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone Maleic Acid; QAB 149 Maleic Acid; Onbrez; Indacaterol Maleic Acid Salt

登记号

• CAS号: 753498-25-8
• PubChem SID: 164227489
• PubChem CID: 6918554

理论计算性质

• Acid pKa: 8.510886
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.1095834
• LogD (pH = 7.4): 2.3173404
• Log P: 3.263326
• 摩尔折射率: 118.1024 cm^3
• 极化性: 44.02345 Å^3
• 极化表面积: 81.59 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: DMSO
• 外观: White Solid
• 熔点: 195-197°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I499750

A long-acting β2 adrenoreceptor agonist and bronchodilator, for the treatment of asthma and chronic obstructive pulmonary disease.

参考文献

• Currie, G.P. et al.: Curr. Opin. Invest. Drugs., 7, 457 (2006)
• Naline, E. et al.: Eur. Resp. J., 29, 575 (2006)
• Roig, J. et al.: Open Resp. Med. J., 3, 27 (2006)