N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 508834
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC(C)(C)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C19H22FN3O3/c1-19(2,3)10-23-9-12(7-17(23)25)21-18(26)14-8-16(24)22-15-5-4-11(20)6-13(14)15/h4-6,8,12H,7,9-10H2,1-3H3,(H,21,26)(H,22,24)
• InChIKey: QWLWYKMDOBTYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.510126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5136162
• LogD (pH = 7.4): 1.5136163
• Log P: 1.5136167
• 摩尔折射率: 96.4568 cm^3
• 极化性: 35.968483 Å^3
• 极化表面积: 78.51 Å^2