(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl (1R,6S)-6-benzylcyclohex-3-ene-1-carboxylate

• ChemBase ID: 190175
• Molecular Formular: C24H33NO2
• Molecular Mass: 367.52432
• Monoisotopic Mass: 367.2511293
• SMILES: N12[C@H]([C@@H](COC(=O)[C@H]3[C@H](Cc4ccccc4)CC=CC3)CCC1)CCCC2
• Canonical SMILES: O=C([C@@H]1CC=CC[C@H]1Cc1ccccc1)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C24H33NO2/c26-24(27-18-21-12-8-16-25-15-7-6-14-23(21)25)22-13-5-4-11-20(22)17-19-9-2-1-3-10-19/h1-5,9-10,20-23H,6-8,11-18H2/t20-,21+,22+,23-/m0/s1
• InChIKey: SHPRRBDHATWGCT-AFXVXQJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl (1R,6S)-6-benzylcyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: (1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl (1R,6S)-6-benzylcyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164246085
• PubChem CID: 11874129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6586468
• LogD (pH = 7.4): 3.0970125
• Log P: 4.9786177
• Molar Refractivity: 110.9587 cm^3
• Polarizability: 43.36312 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds