N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 660427
• Molecular Formular: C16H23F3N2O2S
• Molecular Mass: 364.4262296
• Monoisotopic Mass: 364.14323365
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1c(C(F)(F)F)cccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H23F3N2O2S/c1-3-6-13-10-21(11-15(13)20-24(2,22)23)9-12-7-4-5-8-14(12)16(17,18)19/h4-5,7-8,13,15,20H,3,6,9-11H2,1-2H3/t13-,15-/m1/s1
• InChIKey: CRMXPZSXPVWFLS-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7118666
• LogD (pH = 7.4): 2.313624
• Log P: 2.6260555
• Molar Refractivity: 87.754 cm^3
• Polarizability: 34.09756 Å^3
• Polar Surface Area: 49.41 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: 2.87
• LOG S: -3.3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6