6-fluoro-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 721130
• 分子式: C20H19FN2O3S
• 平均质量: 386.4398632
• 单一同位素质量: 386.1100417
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C20H19FN2O3S/c1-11-5-7-27-19(11)13-4-6-23(10-17(13)24)20(26)15-9-18(25)22-16-3-2-12(21)8-14(15)16/h2-3,5,7-9,13,17,24H,4,6,10H2,1H3,(H,22,25)/t13-,17-/m1/s1
• InChIKey: OVHMJXRELSSKNR-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.497448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5718825
• LogD (pH = 7.4): 2.5718827
• Log P: 2.5718832
• 摩尔折射率: 103.1668 cm^3
• 极化性: 38.028416 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2