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

• ChemBase ID: 193500
• Molecular Formular: C24H22Cl3N3O2
• Molecular Mass: 490.80938
• Monoisotopic Mass: 489.07776
• SMILES: n12c([C@@H]3CN(C(NC(=O)c4c5c(ccc4)cccc5)C(Cl)(Cl)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1cccc2c1cccc2)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H22Cl3N3O2/c25-24(26,27)23(28-22(32)19-8-3-6-16-5-1-2-7-18(16)19)29-12-15-11-17(14-29)20-9-4-10-21(31)30(20)13-15/h1-10,15,17,23H,11-14H2,(H,28,32)
• InChIKey: ZZXJBZBDPBMFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249410
• PubChem CID: 16398116

CALCULATED PROPERTIES

• Acid pKa: 15.244951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8691776
• LogD (pH = 7.4): 3.8697352
• Log P: 3.8697424
• Molar Refractivity: 131.4294 cm^3
• Polarizability: 50.180885 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