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

• ChemBase ID: 776078
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)Nc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Nc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(23-18-6-2-1-3-7-18)15-24-12-16-8-9-19(24)14-25(13-16)21(27)17-5-4-10-22-11-17/h1-7,10-11,16,19H,8-9,12-15H2,(H,23,26)/t16-,19-/m1/s1
• InChIKey: ZGEARQMJVAIPPM-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38788402
• LogD (pH = 7.4): 1.3371478
• Log P: 1.3830568
• Molar Refractivity: 105.0063 cm^3
• Polarizability: 39.698112 Å^3
• Polar Surface Area: 65.54 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: 1.38
• LOG S: -3.04
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4