4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-oxopropyl}benzamide

• ChemBase ID: 491674
• Molecular Formular: C17H23FN2O4
• Molecular Mass: 338.3739232
• Monoisotopic Mass: 338.16418545
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O4/c1-11(2)24-15-10-20(9-14(15)21)16(22)7-8-19-17(23)12-3-5-13(18)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: RAYSMKQFOXWSAG-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-oxopropyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{3-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-oxopropyl}benzamide
• Synonyms: 4-fluoro-N-{3-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52998406
• LogD (pH = 7.4): 0.5299841
• Log P: 0.52998435
• Molar Refractivity: 86.5237 cm^3
• Polarizability: 33.13203 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.32
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6