1-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 693275
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-3-19-11-17(8-13(19)22)4-6-20(7-5-17)14(23)10-21-9-12(2)15(24)18-16(21)25/h9H,3-8,10-11H2,1-2H3,(H,18,24,25)
• InChIKey: WXFBGOXDKWOJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-[2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3209027
• LogD (pH = 7.4): -1.3219626
• Log P: -1.320889
• Molar Refractivity: 90.233 cm^3
• Polarizability: 34.549824 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.28
• LOG S: -2.81
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 3