6-fluoro-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 631114
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: C(=O)(c1c2c([nH]c(=O)c1)ccc(c2)F)N1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=c1[nH]c2ccc(cc2c(c1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)F
• InChI: InChI=1S/C18H18FN3O3/c1-21-9-12-4-3-11(7-17(21)24)22(12)18(25)14-8-16(23)20-15-5-2-10(19)6-13(14)15/h2,5-6,8,11-12H,3-4,7,9H2,1H3,(H,20,23)/t11-,12+/m1/s1
• InChIKey: HPNAJKAZAYYKDM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5610075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58055234
• LogD (pH = 7.4): 0.58055294
• Log P: 0.58055323
• 摩尔折射率: 90.4224 cm^3
• 极化性: 33.426666 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: 0.6
• LOG S: -2.22
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1