methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate

• ChemBase编号: 164656
• 分子式: C26H26ClNO4S2
• 平均质量: 516.07194
• 单一同位素质量: 515.099178
• SMILES: c1(ccc2c(c1)nc(cc2)/C=C/c1cc(ccc1)C(SCCC(=O)OC)SCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCSC(c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)OC
• InChI: InChI=1S/C26H26ClNO4S2/c1-31-24(29)12-14-33-26(34-15-13-25(30)32-2)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3/b10-6+
• InChIKey: CODRIEDIPRVYFV-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate
• IUPAC传统名: methyl 3-[({3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}[(3-methoxy-3-oxopropyl)sulfanyl]methyl)sulfanyl]propanoate
• 别名: (E)-3,3'-[[[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]methylene]bis(thio)]bis-propanoic Acid Dimethyl Ester; 3,3'-[[[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]methylene]bis(thio)]bis-propanoic Acid 1,1'-Dimethyl Ester

登记号

• CAS号: 120385-96-8
• PubChem SID: 162258791
• PubChem CID: 10029515

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.577925
• LogD (pH = 7.4): 6.5797925
• Log P: 6.5798163
• 摩尔折射率: 140.4424 cm^3
• 极化性: 56.220886 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - C381395

Intermediate in the preparation of MK-571.

参考文献

• Zamboni, R., et al.: J. Med. Chem., 35, 3832 (1992)