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

• ChemBase ID: 783275
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CC(CC1)COC)C(=O)O
• Canonical SMILES: COCC1CCN(C1)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C11H17N3O4/c1-18-6-7-2-3-14(4-7)5-8-9(10(15)16)13-11(17)12-8/h7H,2-6H2,1H3,(H,15,16)(H2,12,13,17)
• InChIKey: JNUYVMUCCFKEON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7904837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5885077
• LogD (pH = 7.4): -3.6403117
• Log P: -3.5895257
• Molar Refractivity: 65.3332 cm^3
• Polarizability: 24.48856 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.51
• LOG S: -2.35
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 5