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

• ChemBase ID: 201396
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-30-22-13-6-5-11-20(22)24-21-12-7-8-14-25(21,29)15-16-27(24)18-23(28)26-17-19-9-3-2-4-10-19/h2-6,9-11,13,21,24,29H,7-8,12,14-18H2,1H3,(H,26,28)/t21-,24-,25-/m0/s1
• InChIKey: WFGJVOCYYVXZNG-TUSQITKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257306
• PubChem CID: 7088170

CALCULATED PROPERTIES

• Acid pKa: 14.404903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.062625
• LogD (pH = 7.4): 2.68412
• Log P: 3.0172532
• Molar Refractivity: 118.2519 cm^3
• Polarizability: 46.434395 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