N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-phenoxyacetamido)benzamide

• ChemBase ID: 227886
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)CCC1)CCCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2)COc1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-24(18-31-22-8-2-1-3-9-22)27-21-13-11-19(12-14-21)25(30)26-17-20-7-6-16-28-15-5-4-10-23(20)28/h1-3,8-9,11-14,20,23H,4-7,10,15-18H2,(H,26,30)(H,27,29)/t20-,23+/m0/s1
• InChIKey: SLBMVUAAXXRAMN-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-phenoxyacetamido)benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(2-phenoxyacetamido)benzamide

Database IDs

• PubChem SID: 164283796
• PubChem CID: 71755004

CALCULATED PROPERTIES

• Acid pKa: 12.32977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12663105
• LogD (pH = 7.4): 1.2072101
• Log P: 3.241273
• Molar Refractivity: 122.8407 cm^3
• Polarizability: 46.79396 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds