1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 778113
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: N1(C(=O)CC(C1)NCc1n(c2ncccc2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-17-8-6-16(7-9-17)14-25-15-18(12-21(25)27)24-13-19-4-3-11-26(19)20-5-1-2-10-23-20/h1-11,18,24H,12-15H2
• InChIKey: KLCBNXHVCMLKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-({[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-({[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amino)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31246418
• LogD (pH = 7.4): 2.0425854
• Log P: 2.9007223
• Molar Refractivity: 112.0223 cm^3
• Polarizability: 39.034542 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -3.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6