(2R)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]-3-methylbutanamide

• ChemBase编号: 621743
• 分子式: C15H16FN3O3
• 平均质量: 305.3042432
• 单一同位素质量: 305.11756961
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C15H16FN3O3/c1-7(2)12(14(17)21)19-15(22)10-6-11(20)8-4-3-5-9(16)13(8)18-10/h3-7,12H,1-2H3,(H2,17,21)(H,18,20)(H,19,22)/t12-/m1/s1
• InChIKey: KHNPFXMEJPBSPM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)formamido]-3-methylbutanamide
• IUPAC传统名: (2R)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)formamido]-3-methylbutanamide
• 别名: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.3189883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2580687
• LogD (pH = 7.4): 0.94618237
• Log P: 1.264292
• 摩尔折射率: 80.6556 cm^3
• 极化性: 29.299036 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.77
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 4