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

• ChemBase ID: 203746
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C26H32N2O4/c1-17-11-18(2)13-20(12-17)27-24(29)15-28-10-9-26(30)8-4-3-5-21(26)25(28)19-6-7-22-23(14-19)32-16-31-22/h6-7,11-14,21,25,30H,3-5,8-10,15-16H2,1-2H3,(H,27,29)/t21-,25-,26-/m0/s1
• InChIKey: OIPMLQRSGHHVDU-MZBJOSPHSA-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-(3,5-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

Database IDs

• PubChem SID: 164259656
• PubChem CID: 16400906

CALCULATED PROPERTIES

• Acid pKa: 13.476736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4316096
• LogD (pH = 7.4): 3.9117928
• Log P: 4.118096
• Molar Refractivity: 124.5838 cm^3
• Polarizability: 48.05329 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds