8-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-8-azaspiro[4.5]decane-7,9-dione

• ChemBase ID: 720958
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c2n(nc1CN1C(=O)CC3(CC1=O)CCCC3)cccn2
• Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C15H17N5O2/c21-12-8-15(4-1-2-5-15)9-13(22)19(12)10-11-17-14-16-6-3-7-20(14)18-11/h3,6-7H,1-2,4-5,8-10H2
• InChIKey: RORGRMLFAKGYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-8-azaspiro[4.5]decane-7,9-dione
• IUPAC Traditional name: 8-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-8-azaspiro[4.5]decane-7,9-dione
• Synonyms: 8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-8-azaspiro[4.5]decane-7,9-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3253986
• LogD (pH = 7.4): 1.3253988
• Log P: 1.3253988
• Molar Refractivity: 89.8728 cm^3
• Polarizability: 29.817019 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -2.54
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 2