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

• ChemBase ID: 212912
• Molecular Formular: C27H38N2O4
• Molecular Mass: 454.60162
• Monoisotopic Mass: 454.28315771
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CC(N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O4/c1-18-15-28(11-12-29(18)19-5-7-20(31-3)8-6-19)16-22-21-13-24-26(2,14-23(21)33-25(22)30)9-4-10-27(24)17-32-27/h5-8,18,21-24H,4,9-17H2,1-3H3/t18?,21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: QNAQXRSCTQFKEU-HYZCHLFVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268822
• PubChem CID: 16404743

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9014745
• LogD (pH = 7.4): 2.6501744
• Log P: 3.7886717
• Molar Refractivity: 127.2643 cm^3
• Polarizability: 50.158413 Å^3
• Polar Surface Area: 54.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds