(2S)-2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-4-methylpentanamide

• ChemBase编号: 650424
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c12c(c(cc(n1)CN[C@H](C(=O)N)CC(C)C)O)cccc2F
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C16H20FN3O2/c1-9(2)6-13(16(18)22)19-8-10-7-14(21)11-4-3-5-12(17)15(11)20-10/h3-5,7,9,13,19H,6,8H2,1-2H3,(H2,18,22)(H,20,21)/t13-/m0/s1
• InChIKey: NHRKLRGTUKATRD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-4-methylpentanamide
• IUPAC传统名: (2S)-2-{[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}-4-methylpentanamide
• 别名: N~2~-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]-L-leucinamide

理论计算性质

JChem

• Acid pKa: 9.980689
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5132212
• LogD (pH = 7.4): 1.9227382
• Log P: 2.1037729
• 摩尔折射率: 80.9767 cm^3
• 极化性: 32.824203 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.55
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6