(4aR)-5-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9,9a,10-octahydroacridine

• ChemBase ID: 185831
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: N1c2c(C(C3[C@H]1CC(CC3)C)(C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1N[C@@H]1CC(C)CCC1C2(C)C
• InChI: InChI=1S/C17H25NO/c1-11-8-9-12-14(10-11)18-16-13(17(12,2)3)6-5-7-15(16)19-4/h5-7,11-12,14,18H,8-10H2,1-4H3/t11?,12?,14-/m1/s1
• InChIKey: CUEHFBFZQXWACF-ORHYLEIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR)-5-methoxy-3,9,9-trimethyl-1,2,3,4,4a,9,9a,10-octahydroacridine
• IUPAC Traditional name: (4aR)-5-methoxy-3,9,9-trimethyl-2,3,4,4a,9a,10-hexahydro-1H-acridine

Database IDs

• PubChem SID: 164241741
• PubChem CID: 16396389

CALCULATED PROPERTIES

• Acid pKa: 19.385216
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7422898
• LogD (pH = 7.4): 3.9288228
• Log P: 3.9318082
• Molar Refractivity: 80.4111 cm^3
• Polarizability: 30.883194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds