N-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propanamide

• ChemBase ID: 508598
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C18H24N2O4/c1-2-17(22)19-12-3-7-16(8-4-12)24-11-18(23)20-13-5-6-14(20)10-15(21)9-13/h3-4,7-8,13-15,21H,2,5-6,9-11H2,1H3,(H,19,22)/t13-,14+,15+
• InChIKey: QQRXILBBYFRUKP-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(4-{2-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethoxy}phenyl)propanamide
• Synonyms: N-(4-{2-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7156048
• LogD (pH = 7.4): 0.7156048
• Log P: 0.7156048
• Molar Refractivity: 90.317 cm^3
• Polarizability: 34.69801 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.02
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5