1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethan-1-one

• ChemBase ID: 755979
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1([C@H]2CN(C(=O)C)C[C@@H](C1)CC2)C(=O)COc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-15(24)22-11-16-6-8-19(13-22)23(12-16)21(25)14-26-20-9-7-17-4-2-3-5-18(17)10-20/h2-5,7,9-10,16,19H,6,8,11-14H2,1H3/t16-,19+/m0/s1
• InChIKey: BRWWSUDPTLWNHJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(naphthalen-2-yloxy)ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(2-naphthyloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.54051
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5675441
• LogD (pH = 7.4): 1.5675442
• Log P: 1.5675442
• Molar Refractivity: 98.8143 cm^3
• Polarizability: 39.723137 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.83
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3