2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 581175
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c12c(nc(cc1O)CNC[C@H]1NC[C@H](C1)F)ccc(c2)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H20FN3O/c1-10-2-3-15-14(4-10)16(21)6-13(20-15)9-18-8-12-5-11(17)7-19-12/h2-4,6,11-12,18-19H,5,7-9H2,1H3,(H,20,21)/t11-,12-/m0/s1
• InChIKey: NCOGKGKIWRWEOL-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-6-methylquinolin-4-ol
• 别名: 2-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.564007
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4154601
• LogD (pH = 7.4): 0.39843678
• Log P: 1.8251325
• 摩尔折射率: 79.2886 cm^3
• 极化性: 32.35691 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: 2.14
• LOG S: -2.13
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 4