2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide

• ChemBase ID: 791167
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CC(=O)Nc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(23-17-6-2-1-3-7-17)15-24-12-16-9-10-19(14-24)25(21(16)27)13-18-8-4-5-11-22-18/h1-8,11,16,19H,9-10,12-15H2,(H,23,26)/t16-,19+/m0/s1
• InChIKey: CXSJMLQUEFKYPF-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-phenylacetamide
• Synonyms: 2-[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5900552
• LogD (pH = 7.4): 1.4163411
• Log P: 1.448397
• Molar Refractivity: 103.8282 cm^3
• Polarizability: 39.91111 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -2.11
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5