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

• ChemBase ID: 189460
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)C)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11(2)17(19-12(3)22)18(24)20-8-13-7-14(10-20)15-5-4-6-16(23)21(15)9-13/h4-6,11,13-14,17H,7-10H2,1-3H3,(H,19,22)/t13-,14-,17?/m0/s1
• InChIKey: ZZYAZBKJJSWHHK-CBVZESEGSA-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]butan-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]butan-2-yl}acetamide

Database IDs

• PubChem SID: 164245370
• PubChem CID: 16397331

CALCULATED PROPERTIES

• Acid pKa: 12.851778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31893536
• LogD (pH = 7.4): -0.31893647
• Log P: -0.3189351
• Molar Refractivity: 92.7872 cm^3
• Polarizability: 34.863247 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds