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

• ChemBase ID: 201008
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C24H28N2O4/c27-22(25-18-6-2-1-3-7-18)15-26-13-12-24(28)11-5-4-8-19(24)23(26)17-9-10-20-21(14-17)30-16-29-20/h1-3,6-7,9-10,14,19,23,28H,4-5,8,11-13,15-16H2,(H,25,27)/t19-,23-,24-/m0/s1
• InChIKey: VGGOQMDLCUWUBS-IGKWTDBASA-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-phenylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-phenylacetamide

Database IDs

• PubChem SID: 164256918
• PubChem CID: 11875397

CALCULATED PROPERTIES

• Acid pKa: 13.454251
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4415816
• LogD (pH = 7.4): 2.8989897
• Log P: 3.0912533
• Molar Refractivity: 114.5014 cm^3
• Polarizability: 44.52558 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