2-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 670143
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c12c(nc(cc1O)CN1CC(CC1)N(CC)CC)ccc(c2)F
• Canonical SMILES: CCN(C1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F)CC
• InChI: InChI=1S/C18H24FN3O/c1-3-22(4-2)15-7-8-21(12-15)11-14-10-18(23)16-9-13(19)5-6-17(16)20-14/h5-6,9-10,15H,3-4,7-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: PJTDYYIPLJNLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.653309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79339147
• LogD (pH = 7.4): 0.16257396
• Log P: 2.0893111
• 摩尔折射率: 90.28 cm^3
• 极化性: 36.094006 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.82
• LOG S: -2.92
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5