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

• ChemBase ID: 729682
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(onc1CSC)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CSCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C18H25N5OS/c1-25-13-17-20-18(24-21-17)12-22-8-14-5-6-16(11-22)23(9-14)10-15-4-2-3-7-19-15/h2-4,7,14,16H,5-6,8-13H2,1H3/t14-,16+/m0/s1
• InChIKey: XXYSEMROEVRXBE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12907755
• LogD (pH = 7.4): 1.6037217
• Log P: 2.0018623
• Molar Refractivity: 101.4534 cm^3
• Polarizability: 39.043118 Å^3
• Polar Surface Area: 58.29 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: 1.1
• LOG S: -0.45
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6