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

• ChemBase ID: 227734
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N12[C@@H]([C@H](CNC(=O)c3ccc(NC(=O)C)cc3)CCC1)CCCC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27N3O2/c1-14(23)21-17-9-7-15(8-10-17)19(24)20-13-16-5-4-12-22-11-3-2-6-18(16)22/h7-10,16,18H,2-6,11-13H2,1H3,(H,20,24)(H,21,23)/t16-,18+/m0/s1
• InChIKey: VKABGYBRCWCOAS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283644
• PubChem CID: 16103069

CALCULATED PROPERTIES

• Acid pKa: 13.734398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6436797
• LogD (pH = 7.4): -0.31021437
• Log P: 1.7243694
• Molar Refractivity: 96.8786 cm^3
• Polarizability: 36.522327 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds