(1S,5R)-6-benzyl-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 345855
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3O)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H21N3O3/c24-17-7-4-10-21-18(17)20(26)22-12-15-8-9-16(13-22)23(19(15)25)11-14-5-2-1-3-6-14/h1-7,10,15-16,24H,8-9,11-13H2/t15-,16+/m0/s1
• InChIKey: HYFBLUJQGQJYCF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(3-hydroxypyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[(3-hydroxypyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.521423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2639236
• LogD (pH = 7.4): 2.0306778
• Log P: 2.2679937
• Molar Refractivity: 96.5391 cm^3
• Polarizability: 36.964184 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.15
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3