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

• ChemBase ID: 191053
• Molecular Formular: C27H39ClN2O3
• Molecular Mass: 475.06316
• Monoisotopic Mass: 474.2649208
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)CC1[C@](C2)(C)CCC[C@]21OC2.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-18-6-4-7-22(19(18)2)29-12-10-28(11-13-29)16-21-20-14-24-26(3,15-23(20)32-25(21)30)8-5-9-27(24)17-31-27;/h4,6-7,20-21,23-24H,5,8-17H2,1-3H3;1H/t20-,21?,23-,24?,26-,27+;/m1./s1
• InChIKey: ZJBVILRLGNMGNU-LNTYERHNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246963
• PubChem CID: 52993710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.868653
• LogD (pH = 7.4): 3.6418602
• Log P: 4.5566106
• Molar Refractivity: 126.4647 cm^3
• Polarizability: 49.327057 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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