2-(benzyloxy)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 512456
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)COCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)COCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21(16-28-15-17-6-2-1-3-7-17)25-13-18-9-10-19(25)14-24(12-18)22(27)20-8-4-5-11-23-20/h1-8,11,18-19H,9-10,12-16H2/t18-,19+/m0/s1
• InChIKey: MEJFUZJUGWTBNV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(benzyloxy)acetyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.761436
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6338522
• LogD (pH = 7.4): 1.6338676
• Log P: 1.6338677
• Molar Refractivity: 105.6096 cm^3
• Polarizability: 40.722637 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -3.43
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5