N-[(3S,4R)-1-{2-[(2-fluorophenyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 390532
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: N1(C(=O)CNc2c(F)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)CNc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-3-6-13-10-21(11-16(13)20-12(2)22)17(23)9-19-15-8-5-4-7-14(15)18/h4-5,7-8,13,16,19H,3,6,9-11H2,1-2H3,(H,20,22)/t13-,16-/m1/s1
• InChIKey: NZYYZPOQOYHCMI-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-[(2-fluorophenyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-[(2-fluorophenyl)amino]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[N-(2-fluorophenyl)glycyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0456442
• LogD (pH = 7.4): 1.0456437
• Log P: 1.0456443
• Molar Refractivity: 87.747 cm^3
• Polarizability: 33.107086 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.16
• LOG S: -2.53
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6