(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide

• ChemBase编号: 4798
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1cccc2c1nc(C)cc2COc1ccc(cc1)[C@@]1(CCN(C1=O)[C@@H](C(=O)NO)C)C
• Canonical SMILES: ONC(=O)[C@H](N1CC[C@@](C1=O)(C)c1ccc(cc1)OCc1cc(C)nc2c1cccc2)C
• InChI: InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
• InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
• IUPAC传统名: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
• 别名: (2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE

登记号

• PubChem SID: 160968230; 99443616
• PubChem CID: 6914621

理论计算性质

JChem

• Acid pKa: 8.723316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8478189
• LogD (pH = 7.4): 2.9474957
• Log P: 2.9693213
• 摩尔折射率: 120.079 cm^3
• 极化性: 47.846996 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.8
• LOG S: -5.02
• 溶解度: 4.14e-03 g/l

详细说明

DrugBank - DB07145

Drug information: experimental