(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

• ChemBase ID: 187376
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: [C@@H]1([C@H](C1)c1ccccc1)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1C[C@@H]1c1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H27NO2/c22-20(18-13-17(18)15-7-2-1-3-8-15)23-14-16-9-6-12-21-11-5-4-10-19(16)21/h1-3,7-8,16-19H,4-6,9-14H2/t16-,17+,18+,19+/m0/s1
• InChIKey: DCCMPFQEWVSVEQ-WJFTUGDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl (1R,2S)-2-phenylcyclopropane-1-carboxylate

Database IDs

• PubChem SID: 164243286
• PubChem CID: 11873521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24229386
• LogD (pH = 7.4): 1.6806597
• Log P: 3.5622644
• Molar Refractivity: 91.4381 cm^3
• Polarizability: 36.221127 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Conformers (1:1)
• Classification: Derivatives & analogs of Natural Compounds