1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 475722
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-6-3-7-15(12-14)16-8-4-9-17(13-16)20-19(22)18-10-5-11-21(18)25(2,23)24/h3-4,6-9,12-13,18H,5,10-11H2,1-2H3,(H,20,22)
• InChIKey: ABPHVHYOMHIIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.165247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6027882
• LogD (pH = 7.4): 2.6027877
• Log P: 2.6027882
• Molar Refractivity: 99.6859 cm^3
• Polarizability: 39.85997 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -4.9
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3