2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide

• ChemBase ID: 200092
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/t18-,20-,21-/m0/s1
• InChIKey: QFRAGDAHFBZBLN-JBACZVJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-propylacetamide

Database IDs

• PubChem SID: 164256002
• PubChem CID: 11875282

CALCULATED PROPERTIES

• Acid pKa: 14.413755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.068302944
• LogD (pH = 7.4): 1.7486959
• Log P: 2.1721106
• Molar Refractivity: 102.9119 cm^3
• Polarizability: 40.519817 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds