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

• ChemBase ID: 440550
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(CC(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-11-17-5-2-1-3-6-17)16-25-13-18-8-9-20(25)15-26(14-18)22(28)19-7-4-10-23-12-19/h1-7,10,12,18,20H,8-9,11,13-16H2,(H,24,27)/t18-,20-/m1/s1
• InChIKey: BHWUURRBLJDVED-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21267775
• LogD (pH = 7.4): 0.99653584
• Log P: 1.0899614
• Molar Refractivity: 108.0605 cm^3
• Polarizability: 41.547924 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.86
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5