1-{[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 852996
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1(C(=O)CCC1)Cc1c(CNCc2nc3c(c(c2)O)cc(cc3)F)cccc1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C22H22FN3O2/c23-17-7-8-20-19(10-17)21(27)11-18(25-20)13-24-12-15-4-1-2-5-16(15)14-26-9-3-6-22(26)28/h1-2,4-5,7-8,10-11,24H,3,6,9,12-14H2,(H,25,27)
• InChIKey: SSNAIJIEOFOEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 1-[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.967843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90005666
• LogD (pH = 7.4): 2.4456985
• Log P: 2.729625
• 摩尔折射率: 105.2242 cm^3
• 极化性: 41.67447 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6