N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide

• ChemBase ID: 554149
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)Nc1cc(S(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-10-11-16(25(2,23)24)13-17(14)20-19(22)21-12-6-9-18(21)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,20,22)
• InChIKey: QGGARVZQMOVVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• Synonyms: N-[2-methyl-5-(methylsulfonyl)phenyl]-2-phenylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.98065
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8685303
• LogD (pH = 7.4): 2.8685293
• Log P: 2.8685303
• Molar Refractivity: 100.2597 cm^3
• Polarizability: 38.47397 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: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.03
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3