5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 703831
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H18N4O2/c1-21-14-10-2-3-11(14)8-19(7-10)15(20)9-4-5-12-13(6-9)17-18-16-12/h4-6,10-11,14H,2-3,7-8H2,1H3,(H,16,17,18)/t10-,11+,14+
• InChIKey: BVKDETLHMQJUAU-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0545496
• LogD (pH = 7.4): 0.9940844
• Log P: 1.0553819
• Molar Refractivity: 78.436 cm^3
• Polarizability: 30.574705 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.81
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2