2-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 715376
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C19H20FN3O3/c1-11(24)22-8-12-5-6-13(10-22)23(9-12)19(26)16-7-17(25)14-3-2-4-15(20)18(14)21-16/h2-4,7,12-13H,5-6,8-10H2,1H3,(H,21,25)/t12-,13+/m0/s1
• InChIKey: NAYSKBULXFMFFA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 2-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2840457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9980039
• LogD (pH = 7.4): 0.6692478
• Log P: 1.004768
• 摩尔折射率: 96.2987 cm^3
• 极化性: 35.18547 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1