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

• ChemBase ID: 560929
• Molecular Formular: C15H24N2O4S
• Molecular Mass: 328.42706
• Monoisotopic Mass: 328.14567826
• SMILES: c1(C(=O)N2C[C@@H](NS(=O)(=O)C)[C@@H](C2)CCC)c(oc(c1)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C15H24N2O4S/c1-5-6-12-8-17(9-14(12)16-22(4,19)20)15(18)13-7-10(2)21-11(13)3/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14-/m1/s1
• InChIKey: IDAPYEILZKSTPD-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-[(3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-propyl-3-pyrrolidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6441671
• LogD (pH = 7.4): 0.64388764
• Log P: 0.64417076
• Molar Refractivity: 84.9222 cm^3
• Polarizability: 32.954773 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4