N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide

• ChemBase ID: 727637
• Molecular Formular: C16H23FN2O3S
• Molecular Mass: 342.4288232
• Monoisotopic Mass: 342.14134183
• SMILES: S(=O)(=O)(N[C@H]1CN(C(=O)C)C[C@@H]1CCC)Cc1c(F)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)Cc1ccccc1F)C(=O)C
• InChI: InChI=1S/C16H23FN2O3S/c1-3-6-13-9-19(12(2)20)10-16(13)18-23(21,22)11-14-7-4-5-8-15(14)17/h4-5,7-8,13,16,18H,3,6,9-11H2,1-2H3/t13-,16-/m0/s1
• InChIKey: GAPPXTNBUOAODF-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-1-(2-fluorophenyl)methanesulfonamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-1-(2-fluorophenyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.577876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2699602
• LogD (pH = 7.4): 1.2674472
• Log P: 1.2699925
• Molar Refractivity: 86.3917 cm^3
• Polarizability: 34.25481 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.44
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5