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

• ChemBase ID: 756691
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-19(24-20(23-14)16-10-6-3-7-11-16)21(26)25-12-17(18(13-25)22(27)28)15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3,(H,23,24)(H,27,28)/t17-,18+/m0/s1
• InChIKey: RYQUTJVHOZGTSJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2832837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6877179
• LogD (pH = 7.4): -0.011473186
• Log P: 2.6603591
• Molar Refractivity: 115.9574 cm^3
• Polarizability: 40.594055 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: 2.99
• LOG S: -4.49
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4