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

• ChemBase ID: 185938
• 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(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1C)CC1C(=O)O[C@H]2[C@@H]1CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O4/c1-18-15-28(10-11-29(18)19-6-4-7-20(12-19)31-3)16-22-21-13-24-26(2,14-23(21)33-25(22)30)8-5-9-27(24)17-32-27/h4,6-7,12,18,21-24H,5,8-11,13-17H2,1-3H3/t18?,21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: BHDFYQPSESKSJM-HYZCHLFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(3-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-(3-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: 164241848
• PubChem CID: 16396417

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.92429185
• LogD (pH = 7.4): 2.677755
• Log P: 3.7886717
• Molar Refractivity: 127.2643 cm^3
• Polarizability: 50.159573 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