4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 710330
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: N1(C(=O)CC(C1)NCc1n(c(nc1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1cnc(n1C)C
• InChI: InChI=1S/C17H21FN4O/c1-12-19-8-16(21(12)2)9-20-15-7-17(23)22(11-15)10-13-4-3-5-14(18)6-13/h3-6,8,15,20H,7,9-11H2,1-2H3
• InChIKey: OWPAYNOGIXPKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-{[(2,3-dimethylimidazol-4-yl)methyl]amino}-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-{[(1,2-dimethyl-1H-imidazol-5-yl)methyl]amino}-1-(3-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7237309
• LogD (pH = 7.4): 0.23209912
• Log P: 0.7906893
• Molar Refractivity: 86.4055 cm^3
• Polarizability: 32.981792 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.37
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5