6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase ID: 860962
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4nccnc4cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C17H20N4O3S/c1-25(23,24)20-9-12-2-4-14(11-20)21(10-12)17(22)13-3-5-15-16(8-13)19-7-6-18-15/h3,5-8,12,14H,2,4,9-11H2,1H3/t12-,14+/m0/s1
• InChIKey: UYYCJDHEGUHBCZ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• Synonyms: 6-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26380783
• LogD (pH = 7.4): -0.26379055
• Log P: -0.26379034
• Molar Refractivity: 92.0659 cm^3
• Polarizability: 37.49144 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.23
• LOG S: -2.94
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1