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

• ChemBase编号: 173042
• 分子式: C37H40ClNO5S
• 平均质量: 646.2352
• 单一同位素质量: 645.23157207
• SMILES: c1cc(cc2c1ccc(n2)/C=C/c1cccc(c1)[C@@H](CCc1c(cccc1)C(C)(O)COCOC)SCC1(CC1)CC(=O)O)Cl
• Canonical SMILES: COCOCC(c1ccccc1CC[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCC1(CC1)CC(=O)O)(O)C
• InChI: InChI=1S/C37H40ClNO5S/c1-36(42,23-44-25-43-2)32-9-4-3-7-27(32)13-17-34(45-24-37(18-19-37)22-35(40)41)29-8-5-6-26(20-29)10-15-31-16-12-28-11-14-30(38)21-33(28)39-31/h3-12,14-16,20-21,34,42H,13,17-19,22-25H2,1-2H3,(H,40,41)/b15-10+/t34-,36?/m1/s1
• InChIKey: GDWHPGYYQWDPST-VPDRCCDHSA-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-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• IUPAC传统名: [1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-{2-[2-hydroxy-1-(methoxymethoxy)propan-2-yl]phenyl}propyl]sulfanyl}methyl)cyclopropyl]acetic acid
• 别名: 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-[1-hydroxy-2-(methoxymethoxy)-1-methylethyl]phenyl]propyl]thio]methyl]cyclopropaneacetic Acid; 2-Methoxymethyl Montelukast 1,2-Diol(Mixture of Diastereomers)

登记号

• CAS号: 184764-27-0
• PubChem SID: 164228952
• PubChem CID: 10627973

理论计算性质

• Acid pKa: 4.3987055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 7.2036242
• LogD (pH = 7.4): 5.4532604
• Log P: 8.152277
• 摩尔折射率: 181.6518 cm^3
• 极化性: 72.13349 Å^3
• 极化表面积: 88.88 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Yellow Semi-Solid

详细说明

Toronto Research Chemicals - M264520

Intermediate in the production of Montelukast metabolites