[(3aS,6aS)-2-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 866042
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c12c(N3C[C@]4([C@@H](C3)CCC4)CO)nc(nc1oc(n2)C)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H20N4O2/c1-9-16-13(12-14(17-9)21-10(2)18-12)19-6-11-4-3-5-15(11,7-19)8-20/h11,20H,3-8H2,1-2H3/t11-,15+/m1/s1
• InChIKey: UAWFLLNCWMXTIY-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059843
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6881461
• LogD (pH = 7.4): 1.6881512
• Log P: 1.6881514
• Molar Refractivity: 78.603 cm^3
• Polarizability: 29.968422 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -3.59
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2