8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 610589
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(cc1)n1cncc1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c24-17-11-16(18(25)26)19(21-17)5-8-22(9-6-19)12-14-1-3-15(4-2-14)23-10-7-20-13-23/h1-4,7,10,13,16H,5-6,8-9,11-12H2,(H,21,24)(H,25,26)
• InChIKey: WVPHICUQTWBWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[4-(imidazol-1-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[4-(1H-imidazol-1-yl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8993297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9087489
• LogD (pH = 7.4): -2.3839996
• Log P: -2.410104
• Molar Refractivity: 106.2455 cm^3
• Polarizability: 37.6219 Å^3
• Polar Surface Area: 87.46 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: 0.03
• LOG S: -3.12
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4