3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide

• ChemBase ID: 543956
• Molecular Formular: C18H26N2O2S
• Molecular Mass: 334.47624
• Monoisotopic Mass: 334.17149908
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCCSC)CCC1=O
• Canonical SMILES: CSCCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O2S/c1-14-3-5-15(6-4-14)13-18(10-8-17(22)20-18)9-7-16(21)19-11-12-23-2/h3-6H,7-13H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: WGYDOFHDYFFBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(methylsulfanyl)ethyl]propanamide
• Synonyms: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(methylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.143242
• LogD (pH = 7.4): 2.1432421
• Log P: 2.1432421
• Molar Refractivity: 95.6103 cm^3
• Polarizability: 37.096348 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.21
• LOG S: -2.72
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7