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

• ChemBase ID: 734467
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H24N4O2/c1-2-23-14-20(13-17(23)25)6-10-24(11-7-20)19(26)16-5-3-4-15(12-16)18-21-8-9-22-18/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: IPBJLWRANXPYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31000662
• LogD (pH = 7.4): 0.9458175
• Log P: 0.9743211
• Molar Refractivity: 110.2959 cm^3
• Polarizability: 38.405216 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.52
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3