2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 449315
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3nc4c([nH]3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N6O/c27-20(18-9-21-7-8-22-18)26-11-14-5-6-15(12-26)25(10-14)13-19-23-16-3-1-2-4-17(16)24-19/h1-4,7-9,14-15H,5-6,10-13H2,(H,23,24)/t14-,15-/m1/s1
• InChIKey: LKNQBXDJVIAMIS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34332916
• LogD (pH = 7.4): 0.6675493
• Log P: 0.7228472
• Molar Refractivity: 100.9656 cm^3
• Polarizability: 40.085384 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.8
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3