1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 619691
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: N1(C(=O)CC(C1)NCc1sc(cc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1ccc(s1)C
• InChI: InChI=1S/C17H19FN2OS/c1-12-2-7-16(22-12)9-19-15-8-17(21)20(11-15)10-13-3-5-14(18)6-4-13/h2-7,15,19H,8-11H2,1H3
• InChIKey: LOLUABDMGNQODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-{[(5-methyl-2-thienyl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5162922
• LogD (pH = 7.4): 2.2295012
• Log P: 3.2011595
• Molar Refractivity: 86.182 cm^3
• Polarizability: 33.05315 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -3.25
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5