N-[2-(benzylsulfanyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 509559
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSCc1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c24-19-11-18(14-23(19)13-17-7-4-8-21-12-17)20(25)22-9-10-26-15-16-5-2-1-3-6-16/h1-8,12,18H,9-11,13-15H2,(H,22,25)
• InChIKey: MJVUOTSRWSWOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(benzylsulfanyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(benzylsulfanyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(benzylthio)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2870429
• LogD (pH = 7.4): 1.3583075
• Log P: 1.3593172
• Molar Refractivity: 104.2028 cm^3
• Polarizability: 40.34325 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.05
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8