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

• ChemBase ID: 372737
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-11-16(21-17(20-11)13-5-3-2-4-6-13)18(23)22-9-14(12-7-8-12)15(10-22)19(24)25/h2-6,12,14-15H,7-10H2,1H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: LGXVNVQKPBPGDN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2506676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7804747
• LogD (pH = 7.4): -0.9056888
• Log P: 1.7763227
• Molar Refractivity: 103.2098 cm^3
• Polarizability: 35.80905 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.35
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4