3-methyl-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}butanamide

• ChemBase ID: 193177
• Molecular Formular: C18H24Cl3N3O2
• Molecular Mass: 420.76106
• Monoisotopic Mass: 419.09341006
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C18H24Cl3N3O2/c1-11(2)6-15(25)22-17(18(19,20)21)23-8-12-7-13(10-23)14-4-3-5-16(26)24(14)9-12/h3-5,11-13,17H,6-10H2,1-2H3,(H,22,25)/t12?,13-,17?/m0/s1
• InChIKey: MFGUWGFMUWXDMB-JZLYGMAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-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}butanamide
• IUPAC Traditional name: 3-methyl-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}butanamide

Database IDs

• PubChem SID: 164249087
• PubChem CID: 16398024

CALCULATED PROPERTIES

• Acid pKa: 9.682345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4578075
• LogD (pH = 7.4): 2.4562073
• Log P: 2.4582148
• Molar Refractivity: 108.0852 cm^3
• Polarizability: 40.768295 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