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

• ChemBase编号: 332674
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H24FN3O3/c1-27-7-6-23-10-13-2-4-15(23)12-24(11-13)20(26)17-9-19(25)22-18-5-3-14(21)8-16(17)18/h3,5,8-9,13,15H,2,4,6-7,10-12H2,1H3,(H,22,25)/t13-,15-/m1/s1
• InChIKey: WPJSMYZJVUJJRB-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.561303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5193495
• LogD (pH = 7.4): 0.2490324
• Log P: 1.2415712
• 摩尔折射率: 102.0254 cm^3
• 极化性: 38.07105 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.05
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4