2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 714966
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(c(cc(n1)CNCC(=O)N1CCCC1)O)cccc2F
• Canonical SMILES: O=C(N1CCCC1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H18FN3O2/c17-13-5-3-4-12-14(21)8-11(19-16(12)13)9-18-10-15(22)20-6-1-2-7-20/h3-5,8,18H,1-2,6-7,9-10H2,(H,19,21)
• InChIKey: LAUVJDGKUIRDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-1-(pyrrolidin-1-yl)ethanone
• 别名: 8-fluoro-2-{[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.97438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21353024
• LogD (pH = 7.4): 1.0240818
• Log P: 1.1340481
• 摩尔折射率: 80.1436 cm^3
• 极化性: 32.0995 Å^3
• 极化表面积: 65.46 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: 2.11
• LOG S: -3.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4