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

• ChemBase ID: 198836
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C21H30N2O4/c1-2-10-22-19(24)13-23-11-9-21(25)8-4-3-5-16(21)20(23)15-6-7-17-18(12-15)27-14-26-17/h6-7,12,16,20,25H,2-5,8-11,13-14H2,1H3,(H,22,24)/t16-,20-,21-/m0/s1
• InChIKey: ZQQYAWNHIKCYGN-NDXORKPFSA-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-propylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-propylacetamide

Database IDs

• PubChem SID: 164254746
• PubChem CID: 11875199

CALCULATED PROPERTIES

• Acid pKa: 14.396246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20064068
• LogD (pH = 7.4): 1.7196275
• Log P: 1.9530152
• Molar Refractivity: 102.2156 cm^3
• Polarizability: 40.475197 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