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

• ChemBase ID: 213411
• Molecular Formular: C25H40N2O3
• Molecular Mass: 416.5967
• Monoisotopic Mass: 416.30389315
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1C3(OC3)CCC[C@@]1(C2)C)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCC(CC1)N1CCCCC1)CC1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C25H40N2O3/c1-24-8-5-9-25(17-29-25)22(24)14-19-20(23(28)30-21(19)15-24)16-26-12-6-18(7-13-26)27-10-3-2-4-11-27/h18-22H,2-17H2,1H3/t19-,20?,21-,22?,24-,25?/m1/s1
• InChIKey: PPRQNSMKNMTHHR-CJRXOLPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269321
• PubChem CID: 16405033

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7372718
• LogD (pH = 7.4): -0.49958062
• Log P: 2.6687005
• Molar Refractivity: 117.4268 cm^3
• Polarizability: 46.91095 Å^3
• Polar Surface Area: 45.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds