(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 183539
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCC1c1cccnc1)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H34N2O2/c1-17-7-5-10-25(2)14-23-19(13-21(17)25)20(24(28)29-23)16-27-12-4-3-9-22(27)18-8-6-11-26-15-18/h6,8,11,15,19-23H,1,3-5,7,9-10,12-14,16H2,2H3/t19-,20?,21+,22?,23-,25-/m1/s1
• InChIKey: BQQBCCCZBJNJIU-JJHKFMKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164239449
• PubChem CID: 16395733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89462173
• LogD (pH = 7.4): 2.518377
• Log P: 4.0612297
• Molar Refractivity: 114.1634 cm^3
• Polarizability: 45.39912 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds