6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-9H-purine

• ChemBase ID: 637273
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: C1=CC[C@H]2[C@@H](C1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H15N5/c1-2-4-10-6-18(5-9(10)3-1)13-11-12(15-7-14-11)16-8-17-13/h1-2,7-10H,3-6H2,(H,14,15,16,17)/t9-,10+
• InChIKey: BBVZNABOUASIEG-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-9H-purine
• IUPAC Traditional name: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-9H-purine
• Synonyms: 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4939167
• LogD (pH = 7.4): 1.6003829
• Log P: 1.6051899
• Molar Refractivity: 71.3281 cm^3
• Polarizability: 26.370604 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -3.27
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 1