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

• ChemBase ID: 210448
• 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)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O)Nc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O4/c1-17-5-8-19(9-6-17)26-23(28)15-27-13-12-25(29)11-3-2-4-20(25)24(27)18-7-10-21-22(14-18)31-16-30-21/h5-10,14,20,24,29H,2-4,11-13,15-16H2,1H3,(H,26,28)/t20-,24-,25-/m0/s1
• InChIKey: IFTUWZFWZFURTJ-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-(4-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide

Database IDs

• PubChem SID: 164266358
• PubChem CID: 11876470

CALCULATED PROPERTIES

• Acid pKa: 13.715853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9312485
• LogD (pH = 7.4): 3.4034424
• Log P: 3.6046746
• Molar Refractivity: 119.5426 cm^3
• Polarizability: 46.288937 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