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

• ChemBase ID: 786514
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(onc4C)ncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18N6O2S/c1-10-14-15(18-8-19-16(14)25-21-10)22-4-11-2-3-13(6-22)23(17(11)24)5-12-7-26-9-20-12/h7-9,11,13H,2-6H2,1H3/t11-,13+/m0/s1
• InChIKey: SNYBAVBTOPXXHB-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.853142
• LogD (pH = 7.4): 0.8568524
• Log P: 0.85689986
• Molar Refractivity: 96.6217 cm^3
• Polarizability: 36.23296 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.64
• LOG S: -2.66
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 3