5-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 604689
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-11-7-18(14(21)16-13(11)20)8-12(19)17-5-2-3-15(9-17)4-6-22-10-15/h7H,2-6,8-10H2,1H3,(H,16,20,21)
• InChIKey: VYSBDFCJOBPFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6355229
• LogD (pH = 7.4): -0.636583
• Log P: -0.6355094
• Molar Refractivity: 78.7293 cm^3
• Polarizability: 30.344244 Å^3
• Polar Surface Area: 78.95 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: -0.3
• LOG S: -1.98
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 2