4-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,2-dione

• ChemBase ID: 843940
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(12-10-18-6-2-1-3-7-18)23(28)26-15-19-9-11-21(26)17-25(14-19)16-20-8-4-5-13-24-20/h1-8,13,19,21H,9-12,14-17H2/t19-,21+/m0/s1
• InChIKey: NRTTZUNYEFREEM-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,2-dione
• IUPAC Traditional name: 4-phenyl-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butane-1,2-dione
• Synonyms: 1-oxo-4-phenyl-1-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.422186
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.144196
• LogD (pH = 7.4): 2.9588358
• Log P: 2.9906702
• Molar Refractivity: 108.7332 cm^3
• Polarizability: 42.472336 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.5
• LOG S: -1.93
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6