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

• ChemBase ID: 512876
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[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)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H20N4O3/c24-17-7-5-14(9-21-17)18(25)23-11-13-4-6-15(23)12-22(10-13)19(26)16-3-1-2-8-20-16/h1-3,5,7-9,13,15H,4,6,10-12H2,(H,21,24)/t13-,15+/m0/s1
• InChIKey: LGFMAHINVIBDAT-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]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24124289
• LogD (pH = 7.4): -0.24147254
• Log P: -0.2412223
• Molar Refractivity: 95.9444 cm^3
• Polarizability: 35.99598 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.55
• LOG S: -1.76
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2