3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 612041
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c12c(nc(cc1O)CNCCC(=O)N1CCCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCC(=O)N1CCCC1
• InChI: InChI=1S/C17H20FN3O2/c18-12-3-4-15-14(9-12)16(22)10-13(20-15)11-19-6-5-17(23)21-7-1-2-8-21/h3-4,9-10,19H,1-2,5-8,11H2,(H,20,22)
• InChIKey: LOMPQPUUUIQGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 6-fluoro-2-{[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.99281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73249847
• LogD (pH = 7.4): 0.92285734
• Log P: 1.3710608
• 摩尔折射率: 84.843 cm^3
• 极化性: 33.932335 Å^3
• 极化表面积: 65.46 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: 2.18
• LOG S: -3.38
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5