(3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid

• ChemBase编号: 5546
• 分子式: C24H25N3O6S
• 平均质量: 483.5368
• 单一同位素质量: 483.14640654
• SMILES: O=C[C@H](CC(=O)O)NC(=O)[C@H](c1sccc1)CCCCNC(=O)c1nc2c(cc1)cccc2O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@H](c1cccs1)CCCCNC(=O)c1ccc2c(n1)c(O)ccc2)CC(=O)O
• InChI: InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
• InChIKey: QXMPYGCWDMKRMF-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid
• IUPAC传统名: (3S)-3-[(2R)-6-[(8-hydroxyquinolin-2-yl)formamido]-2-(thiophen-2-yl)hexanamido]-4-oxobutanoic acid
• 别名: 3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID

登记号

• PubChem SID: 160968974; 99444387
• PubChem CID: 5288581

理论计算性质

JChem

• Acid pKa: 4.646239
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.5231712
• LogD (pH = 7.4): -0.26109216
• Log P: 2.4330208
• 摩尔折射率: 124.2711 cm^3
• 极化性: 48.90298 Å^3
• 极化表面积: 145.69 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -5.06
• 溶解度: 4.18e-03 g/l

详细说明

DrugBank - DB07916

Drug information: experimental