(2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

• ChemBase编号: 4574
• 分子式: C24H22ClFN4O4
• 平均质量: 484.9072832
• 单一同位素质量: 484.1313611
• SMILES: N(c1c(cc(n2c(=O)cccc2)cc1)F)C(=O)[C@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)Cl)OC
• Canonical SMILES: CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O
• InChI: InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
• InChIKey: QQBKAVAGLMGMHI-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2R,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyridin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
• 别名: (2R,4R)-N~1~-(4-CHLOROPHENYL)-N~2~-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-4-METHOXYPYRROLIDINE-1,2-DICARBOXAMIDE

登记号

• PubChem SID: 160968006; 99443391
• PubChem CID: 11634458

理论计算性质

JChem

• Acid pKa: 11.459694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0222273
• LogD (pH = 7.4): 3.0221918
• Log P: 3.0222278
• 摩尔折射率: 128.7912 cm^3
• 极化性: 47.12757 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -4.83
• 溶解度: 7.17e-03 g/l

详细说明

DrugBank - DB06920

Drug information: experimental