1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 490159
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ccc(SC)cc2)CC)C1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H28N2O2S/c1-6-20(12-14-7-9-16(24-5)10-8-14)18(23)15-11-17(22)21(13-15)19(2,3)4/h7-10,15H,6,11-13H2,1-5H3
• InChIKey: MQEABKPEKGSDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-ethyl-N-[4-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.426586
• LogD (pH = 7.4): 2.4265862
• Log P: 2.4265862
• Molar Refractivity: 100.7818 cm^3
• Polarizability: 38.994232 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.88
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6