9-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 621283
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H23N3O3/c23-16-6-3-13-25-19(16)7-11-22(12-8-19)18(24)15-5-2-1-4-14(15)17-20-9-10-21-17/h1-2,4-5,9-10,16,23H,3,6-8,11-13H2,(H,20,21)
• InChIKey: UPOCIGFYXOINCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27232173
• LogD (pH = 7.4): 0.819015
• Log P: 0.8379558
• Molar Refractivity: 104.8548 cm^3
• Polarizability: 36.67627 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.77
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 2