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

• ChemBase ID: 192931
• Molecular Formular: C21H22Cl3N3O2
• Molecular Mass: 454.77728
• Monoisotopic Mass: 453.07776
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C21H22Cl3N3O2/c22-21(23,24)20(25-18(28)10-14-5-2-1-3-6-14)26-11-15-9-16(13-26)17-7-4-8-19(29)27(17)12-15/h1-8,15-16,20H,9-13H2,(H,25,28)/t15?,16-,20?/m0/s1
• InChIKey: DWGISBCDQKLHPH-NGEICVOHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248841
• PubChem CID: 6573438

CALCULATED PROPERTIES

• Acid pKa: 9.643047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8599858
• LogD (pH = 7.4): 2.8582342
• Log P: 2.860431
• Molar Refractivity: 119.0306 cm^3
• Polarizability: 44.79337 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds