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

• ChemBase ID: 420465
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H26N4O/c26-21(18-5-2-6-19-20(18)23-10-9-22-19)25-13-16-7-8-17(14-25)24(12-16)11-15-3-1-4-15/h2,5-6,9-10,15-17H,1,3-4,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: VKBGJICWMDSZIQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1023576
• LogD (pH = 7.4): 0.29309645
• Log P: 2.2394226
• Molar Refractivity: 100.7367 cm^3
• Polarizability: 40.34487 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: 0.92
• LOG S: -2.54
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3