3-{5-[(1-acetyl-2,3-dihydro-1H-indol-2-yl)methoxy]-3-(tert-butylsulfanyl)-1-{[4-(5-methoxypyrimidin-2-yl)phenyl]methyl}-1H-indol-2-yl}-2,2-dimethylpropanoic acid

• ChemBase编号: 125774
• 分子式: C40H44N4O5S
• 平均质量: 692.86616
• 单一同位素质量: 692.30324153
• SMILES: n1cc(OC)cnc1c1ccc(cc1)Cn1c(CC(C)(C)C(=O)O)c(c2c1ccc(c2)OCC1Cc2ccccc2N1C(=O)C)SC(C)(C)C
• Canonical SMILES: COc1cnc(nc1)c1ccc(cc1)Cn1c2ccc(cc2c(c1CC(C(=O)O)(C)C)SC(C)(C)C)OCC1Cc2c(N1C(=O)C)cccc2
• InChI: InChI=1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)
• InChIKey: VYXWHVDEWWHDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-acetyl-2,3-dihydro-1H-indol-2-yl)methoxy]-3-(tert-butylsulfanyl)-1-{[4-(5-methoxypyrimidin-2-yl)phenyl]methyl}-1H-indol-2-yl}-2,2-dimethylpropanoic acid
• IUPAC传统名: AM-679 (flap inhibitor)
• 别名: AM-679 (FLAP inhibitor)

登记号

• PubChem SID: 162220121
• PubChem CID: 71308150; 44627267
• Chemspider ID: 25991470
• 维基百科标题: AM-679_(FLAP_inhibitor)

理论计算性质

• Acid pKa: 4.367452
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.136106
• LogD (pH = 7.4): 4.3711443
• Log P: 7.298349
• 摩尔折射率: 208.431 cm^3
• 极化性: 77.974846 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false