(2Z)-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

• ChemBase ID: 191574
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)[C@H]2CCN1CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\N2CC[C@@H](C1=O)CC2
• InChI: InChI=1S/C17H21NO4/c1-20-14-5-4-12(16(21-2)17(14)22-3)10-13-15(19)11-6-8-18(13)9-7-11/h4-5,10-11H,6-9H2,1-3H3/b13-10-
• InChIKey: LQCSRCSARGNRNK-RAXLEYEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
• IUPAC Traditional name: (1s,2Z,4s)-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

Database IDs

• PubChem SID: 164247484
• PubChem CID: 731859

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.852002
• LogD (pH = 7.4): 1.9475788
• Log P: 1.9489441
• Molar Refractivity: 85.433 cm^3
• Polarizability: 32.208374 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds