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

• ChemBase ID: 192964
• Molecular Formular: C25H33N3O5
• Molecular Mass: 455.54662
• Monoisotopic Mass: 455.24202117
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C25H33N3O5/c1-24-7-2-8-25(16-32-25)22(24)13-19-20(23(29)33-21(19)14-24)15-26-9-11-27(12-10-26)17-3-5-18(6-4-17)28(30)31/h3-6,19-22H,2,7-16H2,1H3/t19-,20?,21-,22?,24-,25+/m1/s1
• InChIKey: JVEWLFXQCRLVCY-FKMQAYIFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248874
• PubChem CID: 16397966

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0281554
• LogD (pH = 7.4): 2.7891624
• Log P: 3.469752
• Molar Refractivity: 123.707 cm^3
• Polarizability: 47.69046 Å^3
• Polar Surface Area: 91.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds