N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl}acetamide

• ChemBase ID: 192884
• Molecular Formular: C15H18Cl3N3O2
• Molecular Mass: 378.68132
• Monoisotopic Mass: 377.04645987
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H18Cl3N3O2/c1-9(22)19-14(15(16,17)18)20-6-10-5-11(8-20)12-3-2-4-13(23)21(12)7-10/h2-4,10-11,14H,5-8H2,1H3,(H,19,22)/t10?,11-,14?/m0/s1
• InChIKey: UWLXARIZTMBTJW-CVZZAPKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164248794
• PubChem CID: 16397940

CALCULATED PROPERTIES

• Acid pKa: 9.495155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0257246
• LogD (pH = 7.4): 1.0230101
• Log P: 1.0260912
• Molar Refractivity: 94.3087 cm^3
• Polarizability: 35.29458 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds