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

• ChemBase ID: 546170
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2c(c3c(F)cccc3)cccc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccccc1c1ccccc1F
• InChI: InChI=1S/C22H25FN2O2/c1-3-8-16-13-25(14-21(16)24-15(2)26)22(27)19-11-5-4-9-17(19)18-10-6-7-12-20(18)23/h4-7,9-12,16,21H,3,8,13-14H2,1-2H3,(H,24,26)/t16-,21-/m1/s1
• InChIKey: WZRXVILUJGPIEP-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(2-fluorophenyl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(2-fluorophenyl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(2'-fluorobiphenyl-2-yl)carbonyl]-4-propylpyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120761
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3996909
• LogD (pH = 7.4): 3.399691
• Log P: 3.399691
• Molar Refractivity: 103.861 cm^3
• Polarizability: 40.813587 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.79
• LOG S: -4.27
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5