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

• ChemBase ID: 199019
• Molecular Formular: C27H36N2O3
• Molecular Mass: 436.58634
• Monoisotopic Mass: 436.27259302
• SMILES: N1(C(=O)c2c(OC)cccc2)[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)c1ccccc1OC)CC
• InChI: InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3/t23-,25-,27-/m0/s1
• InChIKey: CDRPREWFAAIKMU-RMDSEJHCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254929
• PubChem CID: 16399312

CALCULATED PROPERTIES

• Acid pKa: 14.449721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.903861
• LogD (pH = 7.4): 4.2926884
• Log P: 4.3007917
• Molar Refractivity: 129.7033 cm^3
• Polarizability: 49.513477 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds