1-cyclopentyl-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 338138
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CC(C1)CN(Cc1nc2c(c(c1)O)cccc2F)C)C1CCCC1
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(F)ccc2)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H26FN3O2/c1-24(11-14-9-20(27)25(12-14)16-5-2-3-6-16)13-15-10-19(26)17-7-4-8-18(22)21(17)23-15/h4,7-8,10,14,16H,2-3,5-6,9,11-13H2,1H3,(H,23,26)
• InChIKey: UZVTULCZIRUXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(8-fluoro-4-hydroxyquinolin-2-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 10.021253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30382505
• LogD (pH = 7.4): 1.9903786
• Log P: 2.4801023
• 摩尔折射率: 101.8051 cm^3
• 极化性: 40.572796 Å^3
• 极化表面积: 56.67 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: 3.21
• LOG S: -4.65
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5