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

• ChemBase ID: 203700
• Molecular Formular: C32H38F2N2O3
• Molecular Mass: 536.6525264
• Monoisotopic Mass: 536.28504953
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1C3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(c2ccc(cc2)F)c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C32H38F2N2O3/c1-31-11-2-12-32(20-38-32)28(31)17-25-26(30(37)39-27(25)18-31)19-35-13-15-36(16-14-35)29(21-3-7-23(33)8-4-21)22-5-9-24(34)10-6-22/h3-10,25-29H,2,11-20H2,1H3/t25-,26?,27-,28-,31-,32?/m1/s1
• InChIKey: XYVTWDNTBKSHPD-VVSODWCMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259610
• PubChem CID: 16400876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.65855
• LogD (pH = 7.4): 4.425686
• Log P: 5.432765
• Molar Refractivity: 145.212 cm^3
• Polarizability: 56.93222 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds