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

• ChemBase ID: 211223
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)C)C)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C27H38N2O3/c1-18-5-6-20(13-19(18)2)29-11-9-28(10-12-29)16-22-21-14-24-26(3,15-23(21)32-25(22)30)7-4-8-27(24)17-31-27/h5-6,13,21-24H,4,7-12,14-17H2,1-3H3/t21-,22?,23-,24?,26-,27?/m1/s1
• InChIKey: SIYYOCXGINPJHS-SQOGIVKGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267133
• PubChem CID: 16403737

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8309174
• LogD (pH = 7.4): 3.6021628
• Log P: 4.5566106
• Molar Refractivity: 126.4647 cm^3
• Polarizability: 49.32617 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