2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 524420
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)COc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20(15-27-19-4-2-1-3-5-19)24-13-16-6-7-18(24)14-23(12-16)21(26)17-8-10-22-11-9-17/h1-5,8-11,16,18H,6-7,12-15H2/t16-,18+/m0/s1
• InChIKey: CRZNNOWLLDOIHB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-3-isonicotinoyl-6-(phenoxyacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.540525
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2117196
• LogD (pH = 7.4): 1.2145334
• Log P: 1.2145694
• Molar Refractivity: 100.8777 cm^3
• Polarizability: 38.867535 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -2.39
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4