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

• ChemBase ID: 226821
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: C1(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H34N2O3/c1-27-20-9-7-19(8-10-20)23(11-15-28-16-12-23)22(26)24-17-18-5-4-14-25-13-3-2-6-21(18)25/h7-10,18,21H,2-6,11-17H2,1H3,(H,24,26)/t18-,21+/m0/s1
• InChIKey: YRQHCXSQBVFHCJ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282731
• PubChem CID: 71753971

CALCULATED PROPERTIES

• Acid pKa: 15.667617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7875893
• LogD (pH = 7.4): 0.5319948
• Log P: 2.5856373
• Molar Refractivity: 111.155 cm^3
• Polarizability: 43.54786 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds