8-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 494245
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C19H22N4O3/c1-22-13-19(26-18(22)25)7-4-11-23(12-8-19)17(24)15-6-3-2-5-14(15)16-20-9-10-21-16/h2-3,5-6,9-10H,4,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: OTTDYAQPTBVGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[2-(1H-imidazol-2-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7545013
• LogD (pH = 7.4): 1.3011957
• Log P: 1.3201365
• Molar Refractivity: 106.8973 cm^3
• Polarizability: 37.276035 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.0
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2