(1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 447689
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1(C(=O)Nc2c(OCCOc3ccccc3)cccc2)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c25-21-16-10-11-17(21)15-24(14-16)22(26)23-19-8-4-5-9-20(19)28-13-12-27-18-6-2-1-3-7-18/h1-9,16-17,21,25H,10-15H2,(H,23,26)/t16-,17+,21+
• InChIKey: SWBMOGSOTMVXKZ-LFUKPOHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-hydroxy-N-[2-(2-phenoxyethoxy)phenyl]-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.870755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6241217
• LogD (pH = 7.4): 2.624108
• Log P: 2.624122
• Molar Refractivity: 107.1614 cm^3
• Polarizability: 41.1911 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.08
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6