4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(3-methoxyphenyl)benzamide

• ChemBase ID: 676556
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1ccc(C(=O)Nc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(cc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C22H26N2O3/c1-27-21-4-2-3-17(11-21)23-22(26)16-7-5-15(6-8-16)14-24-18-9-10-19(24)13-20(25)12-18/h2-8,11,18-20,25H,9-10,12-14H2,1H3,(H,23,26)/t18-,19+,20+
• InChIKey: PGFYDYUHQNJKPL-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84052
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5067554
• LogD (pH = 7.4): 1.0884283
• Log P: 2.6922474
• Molar Refractivity: 107.2031 cm^3
• Polarizability: 40.86981 Å^3
• Polar Surface Area: 61.8 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: 1.98
• LOG S: -3.56
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5