(1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-N,1,4a-trimethyl-6-methylidene-decahydronaphthalene-1-carboxamide

• ChemBase ID: 191724
• Molecular Formular: C26H42N2O2
• Molecular Mass: 414.62388
• Monoisotopic Mass: 414.32462859
• SMILES: [C@@]12(C([C@@](C(=O)NC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)NC)CC
• InChI: InChI=1S/C26H42N2O2/c1-7-28(8-2)18-22-20(14-17-30-22)11-12-21-19(3)10-13-23-25(21,4)15-9-16-26(23,5)24(29)27-6/h14,17,21,23H,3,7-13,15-16,18H2,1-2,4-6H3,(H,27,29)/t21-,23?,25+,26-/m0/s1
• InChIKey: HDKCEXUWUBHFTM-RFUSGTGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-N,1,4a-trimethyl-6-methylidene-decahydronaphthalene-1-carboxamide
• IUPAC Traditional name: (1S,4aR,5S)-5-(2-{2-[(diethylamino)methyl]furan-3-yl}ethyl)-N,1,4a-trimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxamide

Database IDs

• PubChem SID: 164247634
• PubChem CID: 16397717

CALCULATED PROPERTIES

• Acid pKa: 15.652711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0602553
• LogD (pH = 7.4): 3.7465086
• Log P: 5.126994
• Molar Refractivity: 124.6404 cm^3
• Polarizability: 48.672928 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds