(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2-phenoxyacetate

• ChemBase ID: 186460
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N12[C@@H]([C@H](COC(=O)COc3ccccc3)CCC1)CCCC2
• Canonical SMILES: O=C(COc1ccccc1)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c20-18(14-21-16-8-2-1-3-9-16)22-13-15-7-6-12-19-11-5-4-10-17(15)19/h1-3,8-9,15,17H,4-7,10-14H2/t15-,17+/m0/s1
• InChIKey: DIKOUAQKMBITBO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242370
• PubChem CID: 11873331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.44142178
• LogD (pH = 7.4): 0.9969441
• Log P: 2.8785486
• Molar Refractivity: 85.3574 cm^3
• Polarizability: 33.93619 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds