(3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 851956
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-3-7-14-10-22(11-15(14)19(24)25)18(23)16-12(2)20-17(21-16)13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-11H2,1-2H3,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: ABDRTIWIYYWYHV-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3307357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5011494
• LogD (pH = 7.4): -0.21453948
• Log P: 2.439464
• Molar Refractivity: 105.0644 cm^3
• Polarizability: 36.53232 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -3.95
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5