6-{2-oxa-7-azaspiro[4.5]decan-7-yl}-9H-purin-2-amine

• ChemBase ID: 519994
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CC2(COCC2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC3(C2)COCC3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C13H18N6O/c14-12-17-10-9(15-8-16-10)11(18-12)19-4-1-2-13(6-19)3-5-20-7-13/h8H,1-7H2,(H3,14,15,16,17,18)
• InChIKey: NDKJVOYCCGHCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-oxa-7-azaspiro[4.5]decan-7-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{2-oxa-7-azaspiro[4.5]decan-7-yl}-9H-purin-2-amine
• Synonyms: 6-(2-oxa-7-azaspiro[4.5]dec-7-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705557
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.73765063
• LogD (pH = 7.4): 0.736043
• Log P: 0.7379794
• Molar Refractivity: 76.7799 cm^3
• Polarizability: 28.462448 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -2.62
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1