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

• ChemBase ID: 205747
• Molecular Formular: C22H36N2O3
• Molecular Mass: 376.53284
• Monoisotopic Mass: 376.27259302
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]3(OC3)CCC[C@@]1(C2)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2)C
• InChI: InChI=1S/C22H36N2O3/c1-21-7-4-8-22(14-26-22)19(21)11-16-17(20(25)27-18(16)12-21)13-24(3)15-5-9-23(2)10-6-15/h15-19H,4-14H2,1-3H3/t16-,17?,18-,19-,21-,22+/m1/s1
• InChIKey: RJRSJNIBMBAAJD-FINBWXHPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261657
• PubChem CID: 16401438

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.368345
• LogD (pH = 7.4): -1.1999474
• Log P: 1.8183343
• Molar Refractivity: 105.2848 cm^3
• Polarizability: 42.11556 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