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

• ChemBase ID: 188013
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)C
• InChI: InChI=1S/C22H36N2O2/c1-15-6-5-9-22(2)13-20-17(12-19(15)22)18(21(25)26-20)14-24(4)16-7-10-23(3)11-8-16/h16-20H,1,5-14H2,2-4H3/t17-,18?,19?,20-,22-/m1/s1
• InChIKey: WNMJQUYXUIYGDN-PGISDNGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243923
• PubChem CID: 16396941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5155761
• LogD (pH = 7.4): -0.347174
• Log P: 2.671102
• Molar Refractivity: 105.3466 cm^3
• Polarizability: 41.915203 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds