(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,3-diphenylpropanoate

• ChemBase ID: 187389
• Molecular Formular: C25H31NO2
• Molecular Mass: 377.51914
• Monoisotopic Mass: 377.23547924
• SMILES: N12[C@@H]([C@H](COC(=O)CC(c3ccccc3)c3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(CC(c1ccccc1)c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H31NO2/c27-25(28-19-22-14-9-17-26-16-8-7-15-24(22)26)18-23(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-6,10-13,22-24H,7-9,14-19H2/t22-,24+/m0/s1
• InChIKey: BIKPQARVLUMBGS-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,3-diphenylpropanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3,3-diphenylpropanoate

Database IDs

• PubChem SID: 164243299
• PubChem CID: 11873531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7414061
• LogD (pH = 7.4): 3.179772
• Log P: 5.0613766
• Molar Refractivity: 113.3618 cm^3
• Polarizability: 44.73078 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds