N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 528294
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CCOc1ccc(F)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O2/c1-3-4-14-11-20(12-17(14)19-13(2)21)9-10-22-16-7-5-15(18)6-8-16/h5-8,14,17H,3-4,9-12H2,1-2H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: AKZFJYGPLUBETA-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[2-(4-fluorophenoxy)ethyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.480501
• LogD (pH = 7.4): 1.2839652
• Log P: 2.3154466
• Molar Refractivity: 84.3353 cm^3
• Polarizability: 32.930355 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.71
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7