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

• ChemBase ID: 559353
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O/c28-23(19-7-9-21-22(12-19)25-11-10-24-21)27-15-18-6-8-20(16-27)26(14-18)13-17-4-2-1-3-5-17/h1-5,7,9-12,18,20H,6,8,13-16H2/t18-,20-/m1/s1
• InChIKey: FRENVBDYDQSCNI-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.034941833
• LogD (pH = 7.4): 1.732153
• Log P: 2.7387497
• Molar Refractivity: 108.8063 cm^3
• Polarizability: 43.314983 Å^3
• Polar Surface Area: 49.33 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: 1.76
• LOG S: -3.42
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3