5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidin-2-one

• ChemBase ID: 598621
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)CCCn1cncc1
• Canonical SMILES: O=C1CCC(N1CCCn1cncc1)CCNCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c20-18-5-2-1-4-16(18)14-21-9-8-17-6-7-19(25)24(17)12-3-11-23-13-10-22-15-23/h1-2,4-5,10,13,15,17,21H,3,6-9,11-12,14H2
• InChIKey: AAYPZJSCPUJAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[3-(1H-imidazol-1-yl)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-[3-(imidazol-1-yl)propyl]pyrrolidin-2-one
• Synonyms: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-[3-(1H-imidazol-1-yl)propyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3374596
• LogD (pH = 7.4): -0.40182403
• Log P: 1.2334518
• Molar Refractivity: 96.0495 cm^3
• Polarizability: 36.81338 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.59
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9