(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 200089
• Molecular Formular: C28H38N2O
• Molecular Mass: 418.61412
• Monoisotopic Mass: 418.29841385
• SMILES: [C@H]12[C@@H](N(CC[C@@]1(O)CCCC2)C/C=C/c1ccccc1)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(C/C=C/c2ccccc2)CC[C@@]2([C@H]1CCCC2)O)CC
• InChI: InChI=1S/C28H38N2O/c1-3-29(4-2)25-17-15-24(16-18-25)27-26-14-8-9-19-28(26,31)20-22-30(27)21-10-13-23-11-6-5-7-12-23/h5-7,10-13,15-18,26-27,31H,3-4,8-9,14,19-22H2,1-2H3/b13-10+/t26-,27-,28-/m0/s1
• InChIKey: HHDZJKDZTMYHPS-AKSHPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164255999
• PubChem CID: 7069655

CALCULATED PROPERTIES

• Acid pKa: 14.4513235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3307528
• LogD (pH = 7.4): 3.9286587
• Log P: 5.7117834
• Molar Refractivity: 133.2296 cm^3
• Polarizability: 51.124718 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds