1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase ID: 550559
• Molecular Formular: C21H24N2OS
• Molecular Mass: 352.49306
• Monoisotopic Mass: 352.1609344
• SMILES: N1(C(=O)CC(C1)NCc1ccc(SC)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CSc1ccc(cc1)CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2OS/c1-25-20-8-6-15(7-9-20)13-22-18-12-21(24)23(14-18)19-10-16-4-2-3-5-17(16)11-19/h2-9,18-19,22H,10-14H2,1H3
• InChIKey: CDOQXSRSQUCBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(methylsulfanyl)phenyl]methyl}amino)pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[4-(methylthio)benzyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.353406
• Log P: 3.5162494
• Molar Refractivity: 104.5131 cm^3
• Polarizability: 40.83309 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69024825

供应商提供(Chembridge)

• Log P: 4.16
• LOG S: -4.15
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1