(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 354762
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1c(onc1CCOC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-27-9-8-21-23-22(28-24-21)15-26-13-16-6-7-19(26)14-25(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,16,19-20H,6-15H2,1H3/t16-,19+/m0/s1
• InChIKey: CVHSQMUDTPJGEG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6707848
• LogD (pH = 7.4): 0.65282923
• Log P: 2.852902
• Molar Refractivity: 110.5399 cm^3
• Polarizability: 42.13402 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -3.33
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6