(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 760147
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nnc(o1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-20-21-19(25-14)13-23-11-16-3-6-17(23)12-22(10-16)9-15-4-7-18(24-2)8-5-15/h4-5,7-8,16-17H,3,6,9-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: JFUQQPHIUDWLHE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.705605
• LogD (pH = 7.4): 0.20695339
• Log P: 1.0763211
• Molar Refractivity: 98.2413 cm^3
• Polarizability: 37.476463 Å^3
• Polar Surface Area: 54.63 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: 1.87
• LOG S: -2.29
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5