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

• ChemBase ID: 398769
• Molecular Formular: C15H26N4O2S
• Molecular Mass: 326.45754
• Monoisotopic Mass: 326.17764709
• SMILES: n1c(onc1CSC)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)CSC
• InChI: InChI=1S/C15H26N4O2S/c1-20-6-5-19-8-12-3-4-13(19)9-18(7-12)10-15-16-14(11-22-2)17-21-15/h12-13H,3-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: SOLJSIWPQKOIHL-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-methoxyethyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-methoxyethyl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-methoxyethyl)-3-({3-[(methylthio)methyl]-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): -1.8197303
• LogD (pH = 7.4): -0.062470473
• Log P: 1.2316121
• Molar Refractivity: 90.5634 cm^3
• Polarizability: 34.7411 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.86
• LOG S: -1.31
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7