2-[1-({[(1R)-3-(2-acetylphenyl)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid

• ChemBase编号: 174795
• 分子式: C34H32ClNO3S
• 平均质量: 570.14078
• 单一同位素质量: 569.17914257
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(=O)C)SCC1(CC(=O)O)CC1)Cl
• Canonical SMILES: OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(=O)C)CC1
• InChI: InChI=1S/C34H32ClNO3S/c1-23(37)30-8-3-2-6-25(30)12-16-32(40-22-34(17-18-34)21-33(38)39)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(35)20-31(26)36-29/h2-11,13-15,19-20,32H,12,16-18,21-22H2,1H3,(H,38,39)/b14-9+/t32-/m1/s1
• InChIKey: DYLOVNSFPNMSRY-OTVRWNPNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({[(1R)-3-(2-acetylphenyl)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC传统名: [1-({[(1R)-3-(2-acetylphenyl)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• 别名: 1-[[[(1R)-3-(2-Acetylphenyl)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]propyl]thio]methyl]cyclopropaneacetic Acid; Montelukast Methyl Ketone

登记号

• CAS号: 937275-23-5
• PubChem SID: 164230705
• PubChem CID: 16719289

理论计算性质

• Acid pKa: 4.342212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.116217
• LogD (pH = 7.4): 5.3768616
• Log P: 8.102046
• 摩尔折射率: 164.0338 cm^3
• 极化性: 64.6837 Å^3
• 极化表面积: 67.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; DMSO; Methanol
• 外观: Pale Yellow Low Melting Solid

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M568040

Montelukast (M568000) impurity. A leukotriene antagonist useful as anti-asthmatic, anti-allergic, anti-inflammatory and cytoprotective agent.

参考文献

• Jones, T.R., et al.: Can. J. Physiol. Pharmacol., 67, 17 (1989)