ethyl 2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl}acetate

• ChemBase ID: 181431
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c12C3C(C3Cc1n(nc2C)CC(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)Cn1nc(c2c1CC1C2C1(C)C)C
• InChI: InChI=1S/C14H20N2O2/c1-5-18-11(17)7-16-10-6-9-13(14(9,3)4)12(10)8(2)15-16/h9,13H,5-7H2,1-4H3
• InChIKey: BZXRYLCGBSWIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}acetate
• IUPAC Traditional name: ethyl 2-{3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl}acetate

Database IDs

• PubChem SID: 164237341
• PubChem CID: 3133625

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5361472
• LogD (pH = 7.4): 1.5377302
• Log P: 1.5377504
• Molar Refractivity: 79.7856 cm^3
• Polarizability: 26.472013 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds