(1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 849324
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C16H22N6O2S/c1-2-21-12-15(7-19-21)25(23,24)22-10-13-3-4-14(22)11-20(9-13)16-8-17-5-6-18-16/h5-8,12-14H,2-4,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: XQUWZCGMNDSEDM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-ethylpyrazol-4-ylsulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.27862367
• LogD (pH = 7.4): 0.27873394
• Log P: 0.27873534
• Molar Refractivity: 106.031 cm^3
• Polarizability: 36.46301 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.65
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3