2-[1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid

• ChemBase编号: 174781
• 分子式: C41H46ClNO5S2
• 平均质量: 732.39064
• 单一同位素质量: 731.25059326
• SMILES: c1cc(cc2c1ccc(n2)C[C@@H](c1cccc(c1)[C@@H](CCc1c(cccc1)C(O)(C)C)SCC1(CC(=O)O)CC1)SCC1(CC(=O)O)CC1)Cl
• Canonical SMILES: OC(=O)CC1(CS[C@H](c2cccc(c2)[C@@H](CCc2ccccc2C(O)(C)C)SCC2(CC2)CC(=O)O)Cc2ccc3c(n2)cc(cc3)Cl)CC1
• InChI: InChI=1S/C41H46ClNO5S2/c1-39(2,48)33-9-4-3-6-27(33)12-15-35(49-25-40(16-17-40)23-37(44)45)29-7-5-8-30(20-29)36(50-26-41(18-19-41)24-38(46)47)22-32-14-11-28-10-13-31(42)21-34(28)43-32/h3-11,13-14,20-21,35-36,48H,12,15-19,22-26H2,1-2H3,(H,44,45)(H,46,47)/t35-,36+/m1/s1
• InChIKey: SJNODSMYYCYZTO-XDSPJLLDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC传统名: [1-({[(1S)-1-{3-[(1R)-1-({[1-(carboxymethyl)cyclopropyl]methyl}sulfanyl)-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]phenyl}-2-(7-chloroquinolin-2-yl)ethyl]sulfanyl}methyl)cyclopropyl]acetic acid
• 别名: Montelukast Bis-sulfide (Mixture of Diastereomers); 1-[[[(1R)-1-[3-[(1R)-1-[[[1-(Carboxymethyl)cyclopropyl]methyl]thio]-2-(7-chloro-2-quinolinyl)ethyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid

登记号

• CAS号: 1187586-61-3
• PubChem SID: 164230691
• PubChem CID: 44224648

理论计算性质

• Acid pKa: 4.1604595
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 6.728484
• LogD (pH = 7.4): 3.2595384
• Log P: 8.604298
• 摩尔折射率: 203.1566 cm^3
• 极化性: 80.96984 Å^3
• 极化表面积: 107.72 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 53-60°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M567985

Montelukast impurity.