methyl (2S,4R)-4-(dimethylamino)-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 627880
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)ccc(c3)F)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2)N(C)C
• InChI: InChI=1S/C18H20FN3O4/c1-21(2)11-7-15(18(25)26-3)22(9-11)17(24)13-8-16(23)20-14-5-4-10(19)6-12(13)14/h4-6,8,11,15H,7,9H2,1-3H3,(H,20,23)/t11-,15+/m1/s1
• InChIKey: XETIHIXJGDXQGA-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.560853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9139565
• LogD (pH = 7.4): -0.1406989
• Log P: 0.67402107
• 摩尔折射率: 94.2951 cm^3
• 极化性: 35.24636 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.45
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4