(1R,4aS,8aS)-2-benzoyl-1-[4-(diethylamino)phenyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 200112
• Molecular Formular: C26H34N2O2
• Molecular Mass: 406.56036
• Monoisotopic Mass: 406.26202834
• SMILES: N1(C(=O)c2ccccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1)CC
• InChI: InChI=1S/C26H34N2O2/c1-3-27(4-2)22-15-13-20(14-16-22)24-23-12-8-9-17-26(23,30)18-19-28(24)25(29)21-10-6-5-7-11-21/h5-7,10-11,13-16,23-24,30H,3-4,8-9,12,17-19H2,1-2H3/t23-,24-,26-/m0/s1
• InChIKey: FGLAMWYJYRUOOO-GNKBHMEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-2-benzoyl-1-[4-(diethylamino)phenyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-2-benzoyl-1-[4-(diethylamino)phenyl]-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164256022
• PubChem CID: 1427688

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0615315
• LogD (pH = 7.4): 4.4503593
• Log P: 4.458463
• Molar Refractivity: 123.2401 cm^3
• Polarizability: 47.0038 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds