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

• ChemBase ID: 369374
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H20N6O2/c27-19(14-5-7-16-18(9-14)23-24-22-16)26-11-13-4-6-15(26)12-25(10-13)20(28)17-3-1-2-8-21-17/h1-3,5,7-9,13,15H,4,6,10-12H2,(H,22,23,24)/t13-,15+/m0/s1
• InChIKey: XGCGBZJDYXBFFR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.204915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2648753
• LogD (pH = 7.4): 1.2041646
• Log P: 1.265727
• Molar Refractivity: 103.2142 cm^3
• Polarizability: 39.581863 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.19
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 2