(3aR,5S,6S,7aS)-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 346442
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c12c(N3C[C@@H]4[C@H](C3)C[C@@H]([C@H](C4)O)O)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H20N4O3/c1-2-12-18-13-14(16-7-17-15(13)22-12)19-5-8-3-10(20)11(21)4-9(8)6-19/h7-11,20-21H,2-6H2,1H3/t8-,9+,10-,11-/m0/s1
• InChIKey: LBQXNKQJFSHYLZ-VLEAKVRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.38924783
• LogD (pH = 7.4): 0.3894488
• Log P: 0.38945147
• Molar Refractivity: 80.0647 cm^3
• Polarizability: 30.699596 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -0.84
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 2