(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 388843
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c([nH]cn4)ncn3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H21N7O2/c1-10-14(11(2)27-23-10)7-25-13-4-3-12(18(25)26)5-24(6-13)17-15-16(20-8-19-15)21-9-22-17/h8-9,12-13H,3-7H2,1-2H3,(H,19,20,21,22)/t12-,13+/m0/s1
• InChIKey: VQASVSDQYCOWFQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-(9H-purin-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47467247
• LogD (pH = 7.4): 0.57884496
• Log P: 0.58357686
• Molar Refractivity: 99.668 cm^3
• Polarizability: 36.983067 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.91
• LOG S: -2.65
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 3