(1R,2R,4R,6S)-7-acetyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-6-yl acetate

• ChemBase ID: 185223
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: [C@@]12(N(N=C([C@H]1[C@H]1C([C@@H]1C2)(C)C)C)C(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@]12C[C@@H]3[C@@H]([C@@H]2C(=NN1C(=O)C)C)C3(C)C
• InChI: InChI=1S/C14H20N2O3/c1-7-11-12-10(13(12,4)5)6-14(11,19-9(3)18)16(15-7)8(2)17/h10-12H,6H2,1-5H3/t10-,11+,12-,14+/m1/s1
• InChIKey: LZKPIXBGVCRUAK-CZXHOFHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,6S)-7-acetyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate
• IUPAC Traditional name: (1R,2R,4R,6S)-7-acetyl-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]non-8-en-6-yl acetate

Database IDs

• PubChem SID: 164241133
• PubChem CID: 928903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9854038
• LogD (pH = 7.4): 0.9854171
• Log P: 0.9854173
• Molar Refractivity: 68.3168 cm^3
• Polarizability: 27.073915 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds