(1R,2S,6R,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 385010
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c12c(N3C[C@H]4[C@@H](C3)[C@H]3CC[C@@H]4CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H22N4O/c1-2-14-20-15-16(18-9-19-17(15)22-14)21-7-12-10-3-4-11(6-5-10)13(12)8-21/h9-13H,2-8H2,1H3/t10-,11+,12-,13+
• InChIKey: NNSXDLGITQTRHK-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9611824
• LogD (pH = 7.4): 2.9613833
• Log P: 2.961386
• Molar Refractivity: 84.3287 cm^3
• Polarizability: 32.358498 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.73
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2