{2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}oxidanesulfonic acid

• ChemBase编号: 169360
• 分子式: C19H24N2O7S
• 平均质量: 424.46806
• 单一同位素质量: 424.13042212
• SMILES: c1c(c(cc(c1)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O)NC=O)OS(=O)(=O)O
• Canonical SMILES: O=CNc1cc(ccc1OS(=O)(=O)O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O
• InChI: InChI=1S/C19H24N2O7S/c1-13(9-14-3-6-16(27-2)7-4-14)20-11-18(23)15-5-8-19(28-29(24,25)26)17(10-15)21-12-22/h3-8,10,12-13,18,20,23H,9,11H2,1-2H3,(H,21,22)(H,24,25,26)/t13-,18+/m1/s1
• InChIKey: SYCKLDLMANMYDY-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: {2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}oxidanesulfonic acid
• IUPAC传统名: {2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}oxidanesulfonic acid
• 别名: rel-N-[5-[(1R)-1-Hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]-2-(sulfooxy)phenyl]formamide; rac Formoterol O-Sulfate

登记号

• CAS号: 250336-08-4
• PubChem SID: 162263492
• PubChem CID: 71316929

理论计算性质

• Acid pKa: -2.1522624
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.0149816
• LogD (pH = 7.4): 1.0127283
• Log P: 1.0150093
• 摩尔折射率: 107.8633 cm^3
• 极化性: 42.119846 Å^3
• 极化表面积: 134.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F693420

A metabolite of Formoterol (F693400).

参考文献

• Rosenborg, J. et al.: Drug Metab. Disp., 27, 1104 (1999)