4-[4-(4-{3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy}phenyl)benzoyl]morpholine

• ChemBase ID: 125556
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C[C@@H]1CC[C@H](N1CCCOc1ccc(cc1)c1ccc(cc1)C(=O)N1CCOCC1)C
• Canonical SMILES: C[C@@H]1CC[C@H](N1CCCOc1ccc(cc1)c1ccc(cc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H34N2O3/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27/h6-13,20-21H,3-5,14-19H2,1-2H3/t20-,21-/m1/s1
• InChIKey: CFUHKRLMDNFZED-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-{3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy}phenyl)benzoyl]morpholine
• IUPAC Traditional name: 4-[4-(4-{3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy}phenyl)benzoyl]morpholine
• Synonyms: A-349,821

Database IDs

• PubChem SID: 162219906
• PubChem CID: 9954017
• CHEMBL: 179702
• Chemspider ID: 8129627
• IUPHAR ligand ID: 1217
• Wikipedia Title: A-349,821

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.40421942
• LogD (pH = 7.4): 1.3498583
• Log P: 3.8598437
• Molar Refractivity: 124.8668 cm^3
• Polarizability: 49.50574 Å^3
• Polar Surface Area: 42.01 Å^2