2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 333653
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c12c(c(cc(n1)CNC[C@H]1NC[C@H](C1)F)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNC[C@@H]1C[C@@H](CN1)F)cc2O)C
• InChI: InChI=1S/C17H22FN3O/c1-10-3-4-11(2)17-16(10)15(22)6-14(21-17)9-19-8-13-5-12(18)7-20-13/h3-4,6,12-13,19-20H,5,7-9H2,1-2H3,(H,21,22)/t12-,13-/m0/s1
• InChIKey: OIAQBZYQHHIDRH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.622003
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91909474
• LogD (pH = 7.4): 0.8955249
• Log P: 2.338554
• 摩尔折射率: 84.3298 cm^3
• 极化性: 34.12264 Å^3
• 极化表面积: 57.18 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: 3
• Log P: 2.6
• LOG S: -2.62
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4