2,2-dimethyl-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: 192834
• Molecular Formular: C18H24Cl3N3O2
• Molecular Mass: 420.76106
• Monoisotopic Mass: 419.09341006
• SMILES: n12c([C@@H]3CN(C(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)C(C(Cl)(Cl)Cl)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24Cl3N3O2/c1-17(2,3)16(26)22-15(18(19,20)21)23-8-11-7-12(10-23)13-5-4-6-14(25)24(13)9-11/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,26)/t11?,12-,15?/m0/s1
• InChIKey: PPEDLGLAIQXYQN-AVERBVTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-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: 2,2-dimethyl-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: 164248744
• PubChem CID: 16397922

CALCULATED PROPERTIES

• Acid pKa: 9.637163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.824949
• LogD (pH = 7.4): 2.8233979
• Log P: 2.8256276
• Molar Refractivity: 108.0111 cm^3
• Polarizability: 40.768295 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