N-{1-azabicyclo[2.2.2]octan-3-yl}-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 331160
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H18FN3O2/c18-13-3-1-2-11-15(13)19-8-12(16(11)22)17(23)20-14-9-21-6-4-10(14)5-7-21/h1-3,8,10,14H,4-7,9H2,(H,19,22)(H,20,23)
• InChIKey: SSSGGVCTGBHDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.9291716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3775711
• LogD (pH = 7.4): 0.7880322
• Log P: 0.7460229
• 摩尔折射率: 85.9986 cm^3
• 极化性: 31.777563 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.51
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2