2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 822739
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)N)C[C@H](C1)CC2
• Canonical SMILES: NC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C15H20N4O2/c16-14(20)10-18-7-11-3-4-13(18)9-19(8-11)15(21)12-2-1-5-17-6-12/h1-2,5-6,11,13H,3-4,7-10H2,(H2,16,20)/t11-,13-/m1/s1
• InChIKey: NTKVQXUGOISEAS-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: 2-[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: 2-[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6164875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0522845
• LogD (pH = 7.4): -0.93152344
• Log P: -0.85818774
• Molar Refractivity: 78.5512 cm^3
• Polarizability: 30.136492 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.17
• LOG S: -1.61
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3