(3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 614281
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-14-7-9-16(10-8-14)18-12-25(13-20(18)24-15(2)26)21(27)23-11-17-5-3-4-6-19(17)22/h3-10,18,20H,11-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,20+/m0/s1
• InChIKey: RRNMGARZOAWFOC-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(acetylamino)-N-(2-fluorobenzyl)-4-(4-methylphenyl)-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.270983
• LogD (pH = 7.4): 2.270983
• Log P: 2.270983
• Molar Refractivity: 102.1745 cm^3
• Polarizability: 38.903355 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.84
• LOG S: -4.32
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4