(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188213
• Molecular Formular: C22H36N2O2
• Molecular Mass: 360.53344
• Monoisotopic Mass: 360.2776784
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](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/h12,15-18,20H,5-11,13-14H2,1-4H3/t15-,17+,18?,20+,22+/m0/s1
• InChIKey: TVZZUQXSQWWXGH-RZTMBEKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244123
• PubChem CID: 16397007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5770342
• LogD (pH = 7.4): -0.44065335
• Log P: 2.6131685
• Molar Refractivity: 106.4191 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