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

• ChemBase ID: 442110
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N6O/c27-20(15-5-7-18-19(9-15)23-24-22-18)26-11-14-4-6-17(26)13-25(10-14)12-16-3-1-2-8-21-16/h1-3,5,7-9,14,17H,4,6,10-13H2,(H,22,23,24)/t14-,17+/m0/s1
• InChIKey: OJGXDBBJHOOQSB-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16518323
• LogD (pH = 7.4): 1.4174391
• Log P: 1.3657559
• Molar Refractivity: 102.7349 cm^3
• Polarizability: 40.098732 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: 0.7
• LOG S: -1.14
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3