N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 470161
• Molecular Formular: C18H24FN3O2S
• Molecular Mass: 365.4654632
• Monoisotopic Mass: 365.15732624
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1nc2c(cc(cc2)F)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O2S/c1-3-4-14-10-22(12-18(14)21-25(2,23)24)11-16-7-5-13-9-15(19)6-8-17(13)20-16/h5-9,14,18,21H,3-4,10-12H2,1-2H3/t14-,18-/m1/s1
• InChIKey: NWTLQGKIRUWBGX-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[(6-fluoro-2-quinolinyl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51444703
• LogD (pH = 7.4): 1.9491451
• Log P: 2.1300354
• Molar Refractivity: 95.3958 cm^3
• Polarizability: 39.27052 Å^3
• Polar Surface Area: 62.3 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: 2.24
• LOG S: -2.77
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5