6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-9H-purin-2-amine

• ChemBase ID: 684894
• Molecular Formular: C12H17N7
• Molecular Mass: 259.31028
• Monoisotopic Mass: 259.15454358
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Nc1nc2[nH]cnc2c(n1)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C12H17N7/c13-12-17-10-9(15-6-16-10)11(18-12)19-7-1-2-8(19)5-14-4-3-7/h6-8,14H,1-5H2,(H3,13,15,16,17,18)/t7-,8+/m1/s1
• InChIKey: DPRMNCLBNLSERE-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-9H-purin-2-amine
• IUPAC Traditional name: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-9H-purin-2-amine
• Synonyms: 6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.978638
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8845983
• LogD (pH = 7.4): -1.8919171
• Log P: -0.2513034
• Molar Refractivity: 73.4761 cm^3
• Polarizability: 27.440804 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.89
• LOG S: -0.84
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 1