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

• ChemBase ID: 852996
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[2-({[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}methyl)benzyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90005666
• LogD (pH = 7.4): 2.4456985
• Log P: 2.729625
• Molar Refractivity: 105.2242 cm^3
• Polarizability: 41.67447 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.47
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6