2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline

• ChemBase ID: 341291
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C20H26N4/c1-15(2)9-10-23-12-16-7-8-17(23)14-24(13-16)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BEWRLJDMGKTJHO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
• IUPAC Traditional name: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
• Synonyms: 2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7043611
• LogD (pH = 7.4): 2.3861384
• Log P: 3.7800317
• Molar Refractivity: 99.1822 cm^3
• Polarizability: 39.182213 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.35
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3