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

• ChemBase ID: 201719
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C22H34N2O3/c1-3-4-14-23-20(25)16-24-15-13-22(26)12-6-5-7-19(22)21(24)17-8-10-18(27-2)11-9-17/h8-11,19,21,26H,3-7,12-16H2,1-2H3,(H,23,25)/t19-,21-,22-/m0/s1
• InChIKey: JKCZDUATSDBUGQ-BVSLBCMMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257629
• PubChem CID: 11875445

CALCULATED PROPERTIES

• Acid pKa: 14.41693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5128717
• LogD (pH = 7.4): 2.1932645
• Log P: 2.6166792
• Molar Refractivity: 107.5129 cm^3
• Polarizability: 42.361736 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds