N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 532547
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)CCc2cc(F)ccc2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-3-5-14-11-20(12-16(14)19-24(2,22)23)17(21)9-8-13-6-4-7-15(18)10-13/h4,6-7,10,14,16,19H,3,5,8-9,11-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: OTAXVDPHHQGOFG-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(3-fluorophenyl)propanoyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.535799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6722349
• LogD (pH = 7.4): 1.6719573
• Log P: 1.6722386
• Molar Refractivity: 90.9782 cm^3
• Polarizability: 36.08795 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: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.92
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6