2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-benzylacetamide

• ChemBase ID: 199013
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)NCc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c28-23(26-15-18-6-2-1-3-7-18)16-27-13-12-25(29)11-5-4-8-20(25)24(27)19-9-10-21-22(14-19)31-17-30-21/h1-3,6-7,9-10,14,20,24,29H,4-5,8,11-13,15-17H2,(H,26,28)/t20-,24-,25-/m0/s1
• InChIKey: OAPSQBRBZODEOZ-OPXMRZJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-benzylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-benzylacetamide

Database IDs

• PubChem SID: 164254923
• PubChem CID: 11875215

CALCULATED PROPERTIES

• Acid pKa: 14.36886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0436102
• LogD (pH = 7.4): 2.5638323
• Log P: 2.798158
• Molar Refractivity: 117.5556 cm^3
• Polarizability: 46.375175 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds