N-{3-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl}acetamide

• ChemBase ID: 207445
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)C)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(C(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-4-12(2)18(20-13(3)23)19(25)21-9-14-8-15(11-21)16-6-5-7-17(24)22(16)10-14/h5-7,12,14-15,18H,4,8-11H2,1-3H3,(H,20,23)/t12?,14-,15-,18?/m0/s1
• InChIKey: JYMAHYMXWBVPRI-TYTGLVAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}acetamide
• IUPAC Traditional name: N-{3-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}acetamide

Database IDs

• PubChem SID: 164263355
• PubChem CID: 16401841

CALCULATED PROPERTIES

• Acid pKa: 12.888172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1256333
• LogD (pH = 7.4): 0.1256323
• Log P: 0.12563355
• Molar Refractivity: 97.3882 cm^3
• Polarizability: 36.699272 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds