2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide

• ChemBase ID: 326526
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(=O)N)cccn3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H21N5O2/c20-17(25)16-5-3-9-22-18(16)23-10-13-6-7-15(12-23)24(19(13)26)11-14-4-1-2-8-21-14/h1-5,8-9,13,15H,6-7,10-12H2,(H2,20,25)/t13-,15+/m0/s1
• InChIKey: DACGQKDLTIFLAF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxamide
• Synonyms: 2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49366286
• LogD (pH = 7.4): 0.65226996
• Log P: 0.6546574
• Molar Refractivity: 97.1998 cm^3
• Polarizability: 36.601845 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -1.42
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4