7-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 458443
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C16H20N4O4/c1-15(2,3)10-6-9(17-14(24)18-10)12(22)20-5-4-16(8-20)7-11(21)19-13(16)23/h6H,4-5,7-8H2,1-3H3,(H,17,18,24)(H,19,21,23)
• InChIKey: QMBYTVHDLGKYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(6-tert-butyl-2-oxo-2,3-dihydropyrimidin-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.546578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45330498
• LogD (pH = 7.4): -0.47951242
• Log P: -0.45295686
• Molar Refractivity: 85.3173 cm^3
• Polarizability: 32.315758 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.93
• LOG S: -1.98
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 2