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

• ChemBase ID: 497857
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C15H22N4O3S/c1-2-7-23(21,22)19-10-12-3-4-13(19)11-18(9-12)15(20)14-8-16-5-6-17-14/h5-6,8,12-13H,2-4,7,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: SRVGPXQUSVYIET-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60759807
• LogD (pH = 7.4): -0.6075978
• Log P: -0.6075978
• Molar Refractivity: 85.3841 cm^3
• Polarizability: 33.726887 Å^3
• Polar Surface Area: 83.47 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: 0.14
• LOG S: -3.1
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3