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

• ChemBase编号: 174782
• 分子式: C47H59ClN2O3S
• 平均质量: 767.50096
• 单一同位素质量: 766.39349244
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(C)(C)O)SCC1(CC(=O)O)CC1)Cl.C1CCCC(C1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1
• InChI: InChI=1S/C35H36ClNO3S.C12H23N/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);11-13H,1-10H2/b15-10+;/t32-;/m1./s1
• InChIKey: ZLOLVGQQYDQBMP-HKHDRNBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: dicha; montelukast
• 别名: 1-[1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic N-Cyclohexylcyclohexanamine; Montelukast DCHA.; Montelukast Dicyclohexylamine Salt

登记号

• CAS号: 577953-88-9
• PubChem SID: 164230692
• PubChem CID: 16202490

理论计算性质

• Acid pKa: 4.400609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.5461497
• LogD (pH = 7.4): 5.7954516
• Log P: 8.493533
• 摩尔折射率: 169.5039 cm^3
• 极化性: 67.09314 Å^3
• 极化表面积: 70.42 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Beige Solid
• 熔点: 65-67°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M567990

A selective leukotriene D4-receptor antagonist. Used as an antiasthmatic.

参考文献

• Labelle, M., et al.: Bioorg. Med. Chem. Lett., 5, 283 (1995)
• Jones, T.R., et al.: Can. J. Physiol. Pharmacol., 73, 191 (1995)
• Markham, A. and Faulds, D.: Drugs, 56, 251 (1998)