5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 758453
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H19N7O2/c27-18(13-2-4-15-16(7-13)23-24-22-15)26-10-12-1-3-14(26)11-25(9-12)19(28)17-8-20-5-6-21-17/h2,4-8,12,14H,1,3,9-11H2,(H,22,23,24)/t12-,14+/m0/s1
• InChIKey: AMCRBHHUNMITKC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: -0.76
• LOG S: -2.61

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.204915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04721817
• LogD (pH = 7.4): -0.013507667
• Log P: 0.048054576
• Molar Refractivity: 101.0573 cm^3
• Polarizability: 38.709553 Å^3
• Polar Surface Area: 107.97 Å^2