(3aR,8aR,9aR)-8a-methyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 211279
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H36N2O3/c1-18-5-3-6-19(13-18)28-11-9-27(10-12-28)16-21-20-14-23-25(2,15-22(20)31-24(21)29)7-4-8-26(23)17-30-26/h3,5-6,13,20-23H,4,7-12,14-17H2,1-2H3/t20-,21?,22-,23?,25-,26?/m1/s1
• InChIKey: WXTWEPYEQCZEHU-QPFZBUGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-3-{[4-(3-methylphenyl)piperazin-1-yl]methyl}-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164267189
• PubChem CID: 16403768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3345462
• LogD (pH = 7.4): 3.1068194
• Log P: 4.0431895
• Molar Refractivity: 121.4235 cm^3
• Polarizability: 47.56268 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds