2-[1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(2H6)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid

• ChemBase编号: 170940
• 分子式: C35H36ClNO4S
• 平均质量: 602.18264
• 单一同位素质量: 601.20535732
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](C[C@@H](c1c(cccc1)C(O)(C)C)O)SCC1(CC(=O)O)CC1)Cl
• Canonical SMILES: OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)C[C@@H](c2ccccc2C(O)(C)C)O)CC1
• InChI: InChI=1S/C35H36ClNO4S/c1-34(2,41)29-9-4-3-8-28(29)31(38)20-32(42-22-35(16-17-35)21-33(39)40)25-7-5-6-23(18-25)10-14-27-15-12-24-11-13-26(36)19-30(24)37-27/h3-15,18-19,31-32,38,41H,16-17,20-22H2,1-2H3,(H,39,40)/b14-10+/t31-,32+/m0/s1
• InChIKey: CHRNGXJVKOMERP-SIOAQITRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(^2H₆)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC传统名: [1-({[(1R,3S)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxy-3-{2-[2-hydroxy(^2H₆)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• 别名: [R-[R*,S*-(E)]]-1-[[[1-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxy-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid-d6; 21(S)-Hydroxy Montelukast-d6

登记号

• PubChem SID: 164226850
• PubChem CID: 71749197

理论计算性质

• Acid pKa: 4.25548
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 6.097098
• LogD (pH = 7.4): 4.3789186
• Log P: 7.137863
• 摩尔折射率: 170.9758 cm^3
• 极化性: 67.76501 Å^3
• 极化表面积: 90.65 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; Chloroform
• 外观: Pale Yellow Solid
• 熔点: 79-81°C

安全信息

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

详细说明

Toronto Research Chemicals - H948463

A labelled metabolite of Montelukast (M568000).

参考文献

• Madan, A., et al.: Biochem. Pharmacol., 46, 2291 (1993)
• Blake, B.L., et al.: Xenobiotica, 25, 377 (1993)
• LaBelle, M., et al.: Bioorg. Med. Chem. Lett., 5, 283 (1993)
• Chiba, M., et al.: Drug Metab. Dispos., 24, 307 (1993)