(1S,4aR,5S)-N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxamide

• ChemBase ID: 201117
• Molecular Formular: C26H42N2O2
• Molecular Mass: 414.62388
• Monoisotopic Mass: 414.32462859
• SMILES: [C@@]12(C([C@@](C(=O)NCCCCCCN)(CCC2)C)CCC(=C)[C@@H]1CCc1cocc1)C
• Canonical SMILES: NCCCCCCNC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1cocc1)C
• InChI: InChI=1S/C26H42N2O2/c1-20-9-12-23-25(2,22(20)11-10-21-13-18-30-19-21)14-8-15-26(23,3)24(29)28-17-7-5-4-6-16-27/h13,18-19,22-23H,1,4-12,14-17,27H2,2-3H3,(H,28,29)/t22-,23?,25+,26-/m0/s1
• InChIKey: CBPBBJSTPXAZBY-FBBPCMQYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257027
• PubChem CID: 16399784

CALCULATED PROPERTIES

• Acid pKa: 15.83467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1973886
• LogD (pH = 7.4): 2.6172438
• Log P: 5.221456
• Molar Refractivity: 123.3848 cm^3
• Polarizability: 48.676544 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds