(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-4-oxo-4-phenylbut-2-enoate

• ChemBase ID: 200975
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N12[C@@H]([C@H](COC(=O)/C=C/C(=O)c3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(/C=C/C(=O)c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25NO3/c22-19(16-7-2-1-3-8-16)11-12-20(23)24-15-17-9-6-14-21-13-5-4-10-18(17)21/h1-3,7-8,11-12,17-18H,4-6,9-10,13-15H2/b12-11+/t17-,18+/m0/s1
• InChIKey: IIAHFBKBTSDKEN-AAIOHFERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-4-oxo-4-phenylbut-2-enoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (2E)-4-oxo-4-phenylbut-2-enoate

Database IDs

• PubChem SID: 164256885
• PubChem CID: 11875392

CALCULATED PROPERTIES

• Acid pKa: 13.326194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33921567
• LogD (pH = 7.4): 1.9403524
• Log P: 3.5316489
• Molar Refractivity: 95.1757 cm^3
• Polarizability: 36.75451 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds