5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 827093
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C11H15N3O4/c1-18-5-7-3-2-4-14(7)10(15)8-9(11(16)17)13-6-12-8/h6-7H,2-5H2,1H3,(H,12,13)(H,16,17)/t7-/m1/s1
• InChIKey: ZWXDIAUHPMWAAP-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3256001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1797957
• LogD (pH = 7.4): -3.577175
• Log P: -0.8659786
• Molar Refractivity: 62.901 cm^3
• Polarizability: 23.50189 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: -1.59
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4