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

• ChemBase ID: 198189
• Molecular Formular: C26H34ClF3N2O3
• Molecular Mass: 515.0079696
• Monoisotopic Mass: 514.2210053
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2cc(C(F)(F)F)ccc2)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1)C(F)(F)F)CC1[C@](C2)(C)CCC[C@]21OC2.Cl
• InChI: InChI=1S/C26H33F3N2O3.ClH/c1-24-6-3-7-25(16-33-25)22(24)13-19-20(23(32)34-21(19)14-24)15-30-8-10-31(11-9-30)18-5-2-4-17(12-18)26(27,28)29;/h2,4-5,12,19-22H,3,6-11,13-16H2,1H3;1H/t19-,20?,21-,22?,24-,25+;/m1./s1
• InChIKey: QKXYCKPUWSLDRV-CUSGXOHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254099
• PubChem CID: 52993841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.812912
• LogD (pH = 7.4): 3.5863893
• Log P: 4.4076166
• Molar Refractivity: 122.356 cm^3
• Polarizability: 46.841007 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds