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

• ChemBase ID: 203657
• Molecular Formular: C25H33ClN2O3
• Molecular Mass: 444.99412
• Monoisotopic Mass: 444.21797061
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H33ClN2O3/c1-24-7-2-8-25(16-30-25)22(24)13-19-20(23(29)31-21(19)14-24)15-27-9-11-28(12-10-27)18-5-3-17(26)4-6-18/h3-6,19-22H,2,7-16H2,1H3/t19-,20?,21-,22-,24-,25?/m1/s1
• InChIKey: GLPQCIJXHCDCDM-XPMCTHFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259567
• PubChem CID: 16400853

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5303324
• LogD (pH = 7.4): 3.304049
• Log P: 4.1338124
• Molar Refractivity: 121.1871 cm^3
• Polarizability: 47.65997 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds