5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 535480
• Molecular Formular: C13H19N3O5
• Molecular Mass: 297.30706
• Monoisotopic Mass: 297.13247072
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)O
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C13H19N3O5/c1-2-3-7-4-16(5-8(7)11(17)18)6-9-10(12(19)20)15-13(21)14-9/h7-8H,2-6H2,1H3,(H,17,18)(H,19,20)(H2,14,15,21)/t7-,8-/m1/s1
• InChIKey: WLTHHIUDZVIQNZ-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• Synonyms: 5-{[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.627013
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.5943565
• LogD (pH = 7.4): -5.968503
• Log P: -2.7848532
• Molar Refractivity: 74.04 cm^3
• Polarizability: 28.041138 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 2.85
• LOG S: -3.8
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 6