2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-butylacetamide

• ChemBase ID: 198647
• Molecular Formular: C24H38N2O5
• Molecular Mass: 434.56892
• Monoisotopic Mass: 434.27807233
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C24H38N2O5/c1-5-6-12-25-21(27)16-26-13-11-24(28)10-8-7-9-18(24)22(26)17-14-19(29-2)23(31-4)20(15-17)30-3/h14-15,18,22,28H,5-13,16H2,1-4H3,(H,25,27)/t18-,22-,24-/m0/s1
• InChIKey: MSJJTVWAATYDKJ-OEOAZWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-butylacetamide
• IUPAC Traditional name: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-butylacetamide

Database IDs

• PubChem SID: 164254557
• PubChem CID: 11875156

CALCULATED PROPERTIES

• Acid pKa: 14.389101
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7680631
• LogD (pH = 7.4): 2.148569
• Log P: 2.3013365
• Molar Refractivity: 120.4393 cm^3
• Polarizability: 47.409668 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds