8-fluoro-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 845584
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC(C)C)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1c[nH]c2c(c1=O)cccc2F)C
• InChI: InChI=1S/C20H25FN2O3/c1-12(2)9-13-11-23(8-7-20(13,3)26)19(25)15-10-22-17-14(18(15)24)5-4-6-16(17)21/h4-6,10,12-13,26H,7-9,11H2,1-3H3,(H,22,24)/t13-,20+/m0/s1
• InChIKey: HGQGEQUDKABGEU-RNODOKPDSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0705914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5634067
• LogD (pH = 7.4): 2.122009
• Log P: 2.5744007
• 摩尔折射率: 99.4545 cm^3
• 极化性: 37.118164 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.05
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3