7-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 336039
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C1(=O)OC2(CN(Cc3nc(ncc3)C(C)C)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)13-16-6-4-12(18-13)8-19-7-3-5-15(10-19)9-17-14(20)21-15/h4,6,11H,3,5,7-10H2,1-2H3,(H,17,20)
• InChIKey: WEJUYNNXYFKNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-[(2-isopropylpyrimidin-4-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-isopropyl-4-pyrimidinyl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5020075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19247274
• LogD (pH = 7.4): 1.3413076
• Log P: 1.5845227
• Molar Refractivity: 78.7176 cm^3
• Polarizability: 30.70295 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -0.79
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3