N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 759276
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c(oc(c1)C)c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H26N2O4S/c1-4-8-16-12-22(13-18(16)21-27(3,24)25)20(23)17-11-14(2)26-19(17)15-9-6-5-7-10-15/h5-7,9-11,16,18,21H,4,8,12-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: JQIJBAXQKQBGJQ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-methyl-2-phenylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(5-methyl-2-phenyl-3-furoyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5329895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0118322
• LogD (pH = 7.4): 2.0115528
• Log P: 2.0118358
• Molar Refractivity: 104.7862 cm^3
• Polarizability: 42.063564 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.43
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5