6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 362225
• Molecular Formular: C15H18N4O4S
• Molecular Mass: 350.39282
• Monoisotopic Mass: 350.10487608
• SMILES: S(=O)(=O)(N1C[C@H]2N[C@@H](CC1)CC2)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H18N4O4S/c20-14-15(21)18-13-7-11(3-4-12(13)17-14)24(22,23)19-6-5-9-1-2-10(8-19)16-9/h3-4,7,9-10,16H,1-2,5-6,8H2,(H,17,20)(H,18,21)/t9-,10+/m1/s1
• InChIKey: IWXQGABANXHJGS-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-sulfonyl]-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylsulfonyl]-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.280325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4848263
• LogD (pH = 7.4): -2.7860363
• Log P: -0.8783661
• Molar Refractivity: 89.3887 cm^3
• Polarizability: 34.014763 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.87
• LOG S: -2.32
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 1