3-(3-fluorophenyl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 831722
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1cc(F)ccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-12(2)15-10-20(24(3,22)23)11-16(15)19-17(21)8-7-13-5-4-6-14(18)9-13/h4-6,9,12,15-16H,7-8,10-11H2,1-3H3,(H,19,21)/t15-,16+/m1/s1
• InChIKey: ICBHLYXIHCKRKF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]propanamide
• Synonyms: 3-(3-fluorophenyl)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.514689
• LogD (pH = 7.4): 1.514689
• Log P: 1.514689
• Molar Refractivity: 90.9258 cm^3
• Polarizability: 36.08795 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: 2.21
• LOG S: -3.69
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5