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

• ChemBase ID: 594168
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3nc(no3)COC)C[C@H](C1)CC2
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H23N5O3/c1-25-12-16-20-17(26-21-16)11-22-8-13-4-5-15(22)10-23(9-13)18(24)14-3-2-6-19-7-14/h2-3,6-7,13,15H,4-5,8-12H2,1H3/t13-,15-/m1/s1
• InChIKey: YPEJVXFBYJGEMG-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.199223 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28758082
• LogD (pH = 7.4): 0.35901108
• Log P: 0.37832263
• Molar Refractivity: 96.2779 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: -0.32
• LOG S: -2.84