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

• ChemBase ID: 203237
• Molecular Formular: C25H32Cl2N2O3
• Molecular Mass: 479.43918
• Monoisotopic Mass: 478.17899825
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(c(c1)Cl)Cl)C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H32Cl2N2O3/c1-24-5-2-6-25(15-31-25)22(24)12-17-18(23(30)32-21(17)13-24)14-28-7-9-29(10-8-28)16-3-4-19(26)20(27)11-16/h3-4,11,17-18,21-22H,2,5-10,12-15H2,1H3/t17-,18?,21-,22-,24-,25?/m1/s1
• InChIKey: BHHPFKIBWAGHLZ-SBSPUCTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259147
• PubChem CID: 16400617

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2192502
• LogD (pH = 7.4): 3.9884572
• Log P: 4.7378573
• Molar Refractivity: 125.9919 cm^3
• Polarizability: 49.585873 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds