2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 499959
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: C1(=O)N(CC(C1)NC(=O)CSC)CCCc1ccccc1
• Canonical SMILES: CSCC(=O)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C16H22N2O2S/c1-21-12-15(19)17-14-10-16(20)18(11-14)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,19)
• InChIKey: DJTHEDBEDQNOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(methylsulfanyl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-(methylthio)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5083131
• LogD (pH = 7.4): 1.5083131
• Log P: 1.5083131
• Molar Refractivity: 85.9122 cm^3
• Polarizability: 33.494343 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -2.91
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6