7-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 402295
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: C(=O)(N1CC2(OC(=O)NC2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H18N4O3/c22-15(13-5-2-1-4-12(13)14-18-7-8-19-14)21-9-3-6-17(11-21)10-20-16(23)24-17/h1-2,4-5,7-8H,3,6,9-11H2,(H,18,19)(H,20,23)
• InChIKey: CHROBKCDMQZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[2-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.221656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47090414
• LogD (pH = 7.4): 1.0175614
• Log P: 1.0365007
• Molar Refractivity: 97.1352 cm^3
• Polarizability: 33.603626 Å^3
• Polar Surface Area: 87.32 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: -0.31
• LOG S: -2.62
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2