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

• ChemBase ID: 494508
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)COCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C18H25N3O4/c1-24-8-9-25-13-17(22)21-11-14-5-6-15(21)12-20(10-14)18(23)16-4-2-3-7-19-16/h2-4,7,14-15H,5-6,8-13H2,1H3/t14-,15+/m0/s1
• InChIKey: XQLRGDAORQAIND-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.773344
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13759637
• LogD (pH = 7.4): -0.13758104
• Log P: -0.13758084
• Molar Refractivity: 92.0405 cm^3
• Polarizability: 35.557407 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.56
• LOG S: -2.56
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6