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

• ChemBase ID: 651905
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: n1c(onc1CSC)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4OS/c1-27-14-20-22-21(26-23-20)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: BOXKMEJLRBWMIY-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.2532033
• Log P: 3.443416
• Molar Refractivity: 111.8673 cm^3
• Polarizability: 42.740063 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07359722

供应商提供(Chembridge)

• Log P: 3.38
• LOG S: -3.88
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0