2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one

• ChemBase编号: 672131
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C19H24FN3O3/c1-3-22(2)8-12-9-23(10-13(12)11-24)19(26)16-7-17(25)14-5-4-6-15(20)18(14)21-16/h4-7,12-13,24H,3,8-11H2,1-2H3,(H,21,25)/t12-,13-/m1/s1
• InChIKey: AGOZYXWNUZSZIF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-8-fluoro-1H-quinolin-4-one
• 别名: 2-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-8-fluoroquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.2819047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1773007
• LogD (pH = 7.4): -0.76550907
• Log P: -0.5949623
• 摩尔折射率: 100.7754 cm^3
• 极化性: 36.81464 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5