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

• ChemBase ID: 418651
• Molecular Formular: C15H14N4O5
• Molecular Mass: 330.29546
• Monoisotopic Mass: 330.09641957
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C15H14N4O5/c20-13(11-12(15(23)24)18-7-17-11)19-5-8(9(6-19)14(21)22)10-3-1-2-4-16-10/h1-4,7-9H,5-6H2,(H,17,18)(H,21,22)(H,23,24)/t8-,9-/m1/s1
• InChIKey: NNUFKMRIJAGYKZ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2586925
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.162568
• LogD (pH = 7.4): -6.9571266
• Log P: -2.2672849
• Molar Refractivity: 80.208 cm^3
• Polarizability: 30.217964 Å^3
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.94
• LOG S: -0.82
• Polar Surface Area: 136.48 Å^2
• Rotatable Bonds: 4