9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane-2,4-dione

• ChemBase ID: 498707
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: N1C(=O)CC2(CC1=O)CCN(c1ncccn1)CC2
• Canonical SMILES: O=C1NC(=O)CC2(C1)CCN(CC2)c1ncccn1
• InChI: InChI=1S/C13H16N4O2/c18-10-8-13(9-11(19)16-10)2-6-17(7-3-13)12-14-4-1-5-15-12/h1,4-5H,2-3,6-9H2,(H,16,18,19)
• InChIKey: CVIYYCWLSXRZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane-2,4-dione
• IUPAC Traditional name: 9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecane-2,4-dione
• Synonyms: 9-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.794877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07458833
• LogD (pH = 7.4): -0.07238282
• Log P: -0.072337106
• Molar Refractivity: 69.5398 cm^3
• Polarizability: 26.126787 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -1.57
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1