N-[3-(benzylsulfanyl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 416563
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: C(=O)(C1CNCC1)NCCCSCc1ccccc1
• Canonical SMILES: O=C(C1CNCC1)NCCCSCc1ccccc1
• InChI: InChI=1S/C15H22N2OS/c18-15(14-7-9-16-11-14)17-8-4-10-19-12-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,17,18)
• InChIKey: NHTXQYQKPXFKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzylsulfanyl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(benzylsulfanyl)propyl]pyrrolidine-3-carboxamide
• Synonyms: N-[3-(benzylthio)propyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.011496
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5972946
• LogD (pH = 7.4): -1.2280418
• Log P: 1.6372359
• Molar Refractivity: 81.5383 cm^3
• Polarizability: 31.975227 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.38
• LOG S: -2.41
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7