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}propanamide

• ChemBase ID: 192854
• Molecular Formular: C16H20Cl3N3O2
• Molecular Mass: 392.7079
• Monoisotopic Mass: 391.06210994
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H20Cl3N3O2/c1-2-13(23)20-15(16(17,18)19)21-7-10-6-11(9-21)12-4-3-5-14(24)22(12)8-10/h3-5,10-11,15H,2,6-9H2,1H3,(H,20,23)/t10?,11-,15?/m0/s1
• InChIKey: RTBAEAAQVYLPTE-VTWZXRTESA-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}propanamide
• 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}propanamide

Database IDs

• PubChem SID: 164248764
• PubChem CID: 16397931

CALCULATED PROPERTIES

• Acid pKa: 9.546889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7261835
• LogD (pH = 7.4): 1.7238891
• Log P: 1.7266271
• Molar Refractivity: 98.9356 cm^3
• Polarizability: 37.117386 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds