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

• ChemBase ID: 510048
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nnc(o1)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H26N4O/c1-2-4-15(5-3-1)11-24-12-16-6-9-18(24)13-23(10-16)14-19-21-22-20(25-19)17-7-8-17/h1-5,16-18H,6-14H2/t16-,18+/m0/s1
• InChIKey: AASRKGQBRYLGFY-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6993873
• LogD (pH = 7.4): 1.2294143
• Log P: 2.0137885
• Molar Refractivity: 99.1773 cm^3
• Polarizability: 37.91183 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.93
• LOG S: -2.31
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5