(1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 687259
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C19H22N4O2/c1-2-9-23-15-5-3-14(19(23)25)11-22(12-15)18(24)13-4-6-16-17(10-13)21-8-7-20-16/h4,6-8,10,14-15H,2-3,5,9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: HECGFQVXHRFMQY-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-propyl-3-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-propyl-3-(quinoxalin-6-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.234053
• LogD (pH = 7.4): 1.2340707
• Log P: 1.2340709
• Molar Refractivity: 93.1395 cm^3
• Polarizability: 37.05377 Å^3
• Polar Surface Area: 66.4 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: 0.34
• LOG S: -3.27
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3