(3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 446218
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c3c([nH]cn3)ncn1)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H23N7O2/c25-17-24(7-6-22-4-2-1-3-5-22)12-8-23(9-13(12)26-17)16-14-15(19-10-18-14)20-11-21-16/h10-13H,1-9H2,(H,18,19,20,21)/t12-,13+/m0/s1
• InChIKey: ZOJKWOFAGXRKCF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-(9H-purin-6-yl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-(9H-purin-6-yl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-(2-piperidin-1-ylethyl)-5-(9H-purin-6-yl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9064918
• LogD (pH = 7.4): -0.044185024
• Log P: 0.76869094
• Molar Refractivity: 95.8049 cm^3
• Polarizability: 36.7205 Å^3
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -1.92
• Polar Surface Area: 90.48 Å^2
• Rotatable Bonds: 4