2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 581018
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cc2c(cc(cc2)F)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccc(cc1C)F)S(=O)(=O)C
• InChI: InChI=1S/C17H25FN2O3S/c1-4-5-14-10-20(24(3,22)23)11-16(14)19-17(21)9-13-6-7-15(18)8-12(13)2/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: UEBZOBMYABVICO-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(4-fluoro-2-methylphenyl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: 2-(4-fluoro-2-methylphenyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7410913
• LogD (pH = 7.4): 1.7410913
• Log P: 1.7410913
• Molar Refractivity: 91.4184 cm^3
• Polarizability: 36.013123 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: 2.32
• LOG S: -3.78
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5