(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

• ChemBase ID: 470589
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3c(F)cccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1ccccc1F)C)C
• InChI: InChI=1S/C18H23FN4O/c1-4-16-20-11(2)17(22-16)12-9-23(3)10-13(12)18(24)21-15-8-6-5-7-14(15)19/h5-8,12-13H,4,9-10H2,1-3H3,(H,20,22)(H,21,24)/t12-,13-/m0/s1
• InChIKey: XNTYBVGDFLEOHH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
• Synonyms: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.823022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1778612
• LogD (pH = 7.4): 0.2751558
• Log P: 1.6925507
• Molar Refractivity: 93.2219 cm^3
• Polarizability: 34.815834 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -2.1
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4