2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 357127
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N3O/c1-20-16-11-6-7-12(16)9-19(8-11)10-15-17-13-4-2-3-5-14(13)18-15/h2-5,11-12,16H,6-10H2,1H3,(H,17,18)/t11-,12+,16+
• InChIKey: SWMZDKUIDFONML-ATCWAGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.00138 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.480483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39368367
• LogD (pH = 7.4): 1.3009728
• Log P: 1.7301745
• Molar Refractivity: 78.3443 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -2.15