2-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

• ChemBase ID: 466943
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(CC(=O)NCCN1CC(c2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H24N2O3S/c1-13-5-3-4-6-15(13)14-7-9-18(11-14)10-8-17-16(19)12-22(2,20)21/h3-6,14H,7-12H2,1-2H3,(H,17,19)
• InChIKey: JYZDVZNCMLUQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• IUPAC Traditional name: 2-methanesulfonyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• Synonyms: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-(methylsulfonyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.614235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76802886
• LogD (pH = 7.4): 0.3761248
• Log P: 0.36831975
• Molar Refractivity: 88.2554 cm^3
• Polarizability: 34.776104 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.98
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6