N-[3-(phenylsulfanyl)propyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase ID: 350184
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: C(=O)(NCCCSc1ccccc1)CC1CNCC1
• Canonical SMILES: O=C(CC1CNCC1)NCCCSc1ccccc1
• InChI: InChI=1S/C15H22N2OS/c18-15(11-13-7-9-16-12-13)17-8-4-10-19-14-5-2-1-3-6-14/h1-3,5-6,13,16H,4,7-12H2,(H,17,18)
• InChIKey: VJQJRRIGRIBATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylsulfanyl)propyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC Traditional name: N-[3-(phenylsulfanyl)propyl]-2-(pyrrolidin-3-yl)acetamide
• Synonyms: N-[3-(phenylthio)propyl]-2-pyrrolidin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.976462
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7356344
• LogD (pH = 7.4): -1.643218
• Log P: 1.505072
• Molar Refractivity: 81.4538 cm^3
• Polarizability: 31.958172 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: 1.81
• LOG S: -2.78
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 7