(1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 359405
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c12c(N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCOC)ncnc2oc(n1)CC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C17H23N5O3/c1-3-13-20-14-15(18-10-19-16(14)25-13)21-8-11-4-5-12(9-21)22(17(11)23)6-7-24-2/h10-12H,3-9H2,1-2H3/t11-,12+/m0/s1
• InChIKey: YRWSQJBFTGMBSR-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0004145
• LogD (pH = 7.4): 1.0006108
• Log P: 1.0006133
• Molar Refractivity: 91.7379 cm^3
• Polarizability: 35.04559 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.27
• LOG S: -2.8
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5