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

• ChemBase ID: 564585
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(onc1COC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: COCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-26-14-20-22-21(27-23-20)13-25-11-15-6-7-18(25)12-24(10-15)19-8-16-4-2-3-5-17(16)9-19/h2-5,15,18-19H,6-14H2,1H3/t15-,18+/m0/s1
• InChIKey: UDLXTURQXXJWLP-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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): -0.85621446
• LogD (pH = 7.4): 0.47311682
• Log P: 2.6621215
• Molar Refractivity: 105.8405 cm^3
• Polarizability: 40.36996 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -3.08
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5