3-ethyl-8-[3-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 356846
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O3/c1-2-22-13-19(26-18(22)25)6-10-23(11-7-19)17(24)15-5-3-4-14(12-15)16-20-8-9-21-16/h3-5,8-9,12H,2,6-7,10-11,13H2,1H3,(H,20,21)
• InChIKey: NVXOTMLIVLHADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-[3-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-ethyl-8-[3-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-[3-(1H-imidazol-2-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Log P: 1.1595818
• Molar Refractivity: 107.0013 cm^3
• Polarizability: 37.27112 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.6241255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49526772
• LogD (pH = 7.4): 1.1310781

供应商提供(Chembridge)

• Log P: 1.14
• LOG S: -2.76
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1