8-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 647509
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1[nH]c(=O)nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-16(2,3)12-9-11(19-14(23)20-12)13(22)21-7-4-5-17(6-8-21)10-18-15(24)25-17/h9H,4-8,10H2,1-3H3,(H,18,24)(H,19,20,23)
• InChIKey: NSZRFQNPLNAOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-tert-butyl-2-oxo-2,3-dihydropyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(6-tert-butyl-2-oxo-3H-pyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(6-tert-butyl-2-oxo-2,3-dihydropyrimidin-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5958249
• LogD (pH = 7.4): 0.5704507
• Log P: 0.5961631
• Molar Refractivity: 91.193 cm^3
• Polarizability: 34.75009 Å^3
• Polar Surface Area: 100.1 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: -0.72
• LOG S: -2.44
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 2