5-[(3S,4R)-3-carboxy-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 511492
• Molecular Formular: C17H17N3O6
• Molecular Mass: 359.33338
• Monoisotopic Mass: 359.11173528
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H17N3O6/c1-26-12-5-3-2-4-9(12)10-6-20(7-11(10)16(22)23)15(21)13-14(17(24)25)19-8-18-13/h2-5,8,10-11H,6-7H2,1H3,(H,18,19)(H,22,23)(H,24,25)/t10-,11+/m0/s1
• InChIKey: FWQSJVJJAAIGLV-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-3-carboxy-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(3S,4R)-3-carboxy-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[(3S*,4R*)-3-carboxy-4-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2871628
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.21908
• LogD (pH = 7.4): -6.0845766
• Log P: -0.27277318
• Molar Refractivity: 89.303 cm^3
• Polarizability: 33.60804 Å^3
• Polar Surface Area: 132.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.47
• LOG S: -2.22
• Polar Surface Area: 132.82 Å^2
• Rotatable Bonds: 5