(1S,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 404339
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(onc1COC)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5O2/c1-24-13-17-20-18(25-21-17)12-23-9-14-5-6-16(23)11-22(8-14)10-15-4-2-3-7-19-15/h2-4,7,14,16H,5-6,8-13H2,1H3/t14-,16+/m0/s1
• InChIKey: YQCRZNFXDJYUHL-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0788223
• LogD (pH = 7.4): 0.7047428
• Log P: 1.2205676
• Molar Refractivity: 95.4266 cm^3
• Polarizability: 36.680862 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.3
• LOG S: 0.35
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6