(1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 844370
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c28-22(19-8-4-5-11-23-19)27-13-16-9-10-18(14-27)26(12-16)15-20-24-25-21(29-20)17-6-2-1-3-7-17/h1-8,11,16,18H,9-10,12-15H2/t16-,18-/m1/s1
• InChIKey: ARRKLHWUJRJWNQ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.40354854
• LogD (pH = 7.4): 1.5755295
• Log P: 1.6604714
• Molar Refractivity: 120.2392 cm^3
• Polarizability: 42.051556 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.92
• LOG S: -2.83
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4