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

• ChemBase ID: 199380
• Molecular Formular: C23H34N2O4
• Molecular Mass: 402.52706
• Monoisotopic Mass: 402.25185758
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCCC
• Canonical SMILES: CCCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C23H34N2O4/c1-2-3-6-12-24-21(26)15-25-13-11-23(27)10-5-4-7-18(23)22(25)17-8-9-19-20(14-17)29-16-28-19/h8-9,14,18,22,27H,2-7,10-13,15-16H2,1H3,(H,24,26)/t18-,22-,23-/m0/s1
• InChIKey: XFEVYGOFGKAHNI-TZYHBYERSA-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-pentylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-pentylacetamide

Database IDs

• PubChem SID: 164255290
• PubChem CID: 11875241

CALCULATED PROPERTIES

• Acid pKa: 14.405623
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0897781
• LogD (pH = 7.4): 2.608765
• Log P: 2.8421526
• Molar Refractivity: 111.4176 cm^3
• Polarizability: 44.153263 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds