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

• ChemBase ID: 703108
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1c(onc1CSC)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4OS/c1-25-14-18-20-19(24-21-18)13-23-11-16-7-8-17(23)12-22(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DOJKHFOADNMHLI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.9396 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3062
• LogD (pH = 7.4): 2.1603248
• Log P: 3.076519
• Molar Refractivity: 104.1325 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.03