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}butanamide

• ChemBase ID: 193127
• Molecular Formular: C17H22Cl3N3O2
• Molecular Mass: 406.73448
• Monoisotopic Mass: 405.07776
• SMILES: n12c([C@@H]3CN(C(C(Cl)(Cl)Cl)NC(=O)CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCC(=O)NC(C(Cl)(Cl)Cl)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H22Cl3N3O2/c1-2-4-14(24)21-16(17(18,19)20)22-8-11-7-12(10-22)13-5-3-6-15(25)23(13)9-11/h3,5-6,11-12,16H,2,4,7-10H2,1H3,(H,21,24)/t11?,12-,16?/m0/s1
• InChIKey: RPYZTOJZNJDJTC-BGMSHATGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}butanamide
• IUPAC Traditional name: 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}butanamide

Database IDs

• PubChem SID: 164249037
• PubChem CID: 6574696

CALCULATED PROPERTIES

• Acid pKa: 9.617105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1707723
• LogD (pH = 7.4): 2.1688645
• Log P: 2.1711957
• Molar Refractivity: 103.5366 cm^3
• Polarizability: 38.942028 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