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

• ChemBase ID: 607047
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-12-17-6-2-1-3-7-17)16-25-13-18-9-10-19(25)15-26(14-18)22(28)20-8-4-5-11-23-20/h1-8,11,18-19H,9-10,12-16H2,(H,24,27)/t18-,19-/m1/s1
• InChIKey: WHULZCOCSNSDAR-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.036317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2098432
• LogD (pH = 7.4): 1.3891445
• Log P: 1.4758117
• Molar Refractivity: 107.6885 cm^3
• Polarizability: 41.552906 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: 1.34
• LOG S: -3.1
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5