(1S,5R)-6-(propane-1-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 427145
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C14H22N4O2S/c1-2-7-21(19,20)18-10-12-3-4-13(18)11-17(9-12)14-8-15-5-6-16-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: OTPHCAXBQLPLOX-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(propane-1-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(propane-1-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(propylsulfonyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.41095167
• LogD (pH = 7.4): 0.4110594
• Log P: 0.4110608
• Molar Refractivity: 81.6264 cm^3
• Polarizability: 31.98125 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.47
• LOG S: -2.72
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3