2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-benzylacetamide

• ChemBase ID: 199232
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-30-21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,29)15-16-27(24)18-23(28)26-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,22,24,29H,5-6,9,14-18H2,1H3,(H,26,28)/t22-,24-,25-/m0/s1
• InChIKey: IYKRYPCAWRTXRE-HVCNVCAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-benzylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-benzylacetamide

Database IDs

• PubChem SID: 164255142
• PubChem CID: 7086846

CALCULATED PROPERTIES

• Acid pKa: 14.391667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9218932
• LogD (pH = 7.4): 2.5993342
• Log P: 3.0172532
• Molar Refractivity: 118.2519 cm^3
• Polarizability: 46.434128 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds