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

• ChemBase ID: 452920
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)CCc2ccc(F)cc2)C[C@@H]1CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-3-4-14-11-20(12-16(14)19-24(2,22)23)17(21)10-7-13-5-8-15(18)9-6-13/h5-6,8-9,14,16,19H,3-4,7,10-12H2,1-2H3/t14-,16-/m0/s1
• InChIKey: MXUYENOMFCBBBD-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-[3-(4-fluorophenyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-1-[3-(4-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: 36.08796 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