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

• ChemBase编号: 662380
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)CC(C1)NCc1nc2c(c(c1)O)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H20FN3O2/c22-15-7-5-14(6-8-15)12-25-13-17(10-21(25)27)23-11-16-9-20(26)18-3-1-2-4-19(18)24-16/h1-9,17,23H,10-13H2,(H,24,26)
• InChIKey: GWJIIVJISXBMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[(4-hydroxyquinolin-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[(4-hydroxyquinolin-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[(4-hydroxy-2-quinolinyl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.037605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8980251
• LogD (pH = 7.4): 2.3639302
• Log P: 2.5779786
• 摩尔折射率: 99.6158 cm^3
• 极化性: 39.83662 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 3.7
• LOG S: -3.13
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5