7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 428916
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN2O4/c1-12-11-22(7-5-19(12,25)6-8-26-2)18(24)15-10-17(23)21-16-9-13(20)3-4-14(15)16/h3-4,9-10,12,25H,5-8,11H2,1-2H3,(H,21,23)/t12-,19-/m1/s1
• InChIKey: GLOWNKBFCRWQJA-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.972415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60547614
• LogD (pH = 7.4): 0.60547596
• Log P: 0.6054771
• 摩尔折射率: 97.0496 cm^3
• 极化性: 36.08421 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.86
• LOG S: -2.58
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4