(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate

• ChemBase ID: 187098
• Molecular Formular: C22H33NO2
• Molecular Mass: 343.50292
• Monoisotopic Mass: 343.2511293
• SMILES: N12[C@@H]([C@H](COC(=O)CC(Cc3cc(ccc3)C)C)CCC1)CCCC2
• Canonical SMILES: CC(Cc1cccc(c1)C)CC(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33NO2/c1-17-7-5-8-19(13-17)14-18(2)15-22(24)25-16-20-9-6-12-23-11-4-3-10-21(20)23/h5,7-8,13,18,20-21H,3-4,6,9-12,14-16H2,1-2H3/t18?,20-,21+/m0/s1
• InChIKey: AQCXSWOGSGUXKS-QYAPWVIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 3-methyl-4-(3-methylphenyl)butanoate

Database IDs

• PubChem SID: 164243008
• PubChem CID: 16396733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5655922
• LogD (pH = 7.4): 3.003958
• Log P: 4.885563
• Molar Refractivity: 102.909 cm^3
• Polarizability: 40.56645 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds