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

• ChemBase ID: 206028
• Molecular Formular: C32H40N2O3
• Molecular Mass: 500.6716
• Monoisotopic Mass: 500.30389315
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C32H40N2O3/c1-31-13-8-14-32(22-36-32)28(31)19-25-26(30(35)37-27(25)20-31)21-33-15-17-34(18-16-33)29(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,25-29H,8,13-22H2,1H3/t25-,26?,27-,28-,31-,32+/m1/s1
• InChIKey: NDMZHFFFMUFVCW-MEEGSPKRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261938
• PubChem CID: 16401503

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1792657
• LogD (pH = 7.4): 3.9080288
• Log P: 5.1473613
• Molar Refractivity: 144.7792 cm^3
• Polarizability: 57.628605 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds