N-(2,2,2-trichloro-1-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}ethyl)propanamide

• ChemBase ID: 193472
• Molecular Formular: C17H21Cl3N4O2S
• Molecular Mass: 451.79824
• Monoisotopic Mass: 450.04507997
• SMILES: n12c([C@@H]3CN(C(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H21Cl3N4O2S/c1-2-13(25)21-15(17(18,19)20)22-16(27)23-7-10-6-11(9-23)12-4-3-5-14(26)24(12)8-10/h3-5,10-11,15H,2,6-9H2,1H3,(H,21,25)(H,22,27)/t10?,11-,15?/m0/s1
• InChIKey: UKWLZBCJIHPMCC-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-diene-11-carbothioyl]amino}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-diene-11-carbothioylamino]ethyl}propanamide

Database IDs

• PubChem SID: 164249382
• PubChem CID: 16398107

CALCULATED PROPERTIES

• Acid pKa: 9.644705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7334933
• LogD (pH = 7.4): 1.7313377
• Log P: 1.7335215
• Molar Refractivity: 114.7711 cm^3
• Polarizability: 43.13126 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds