2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide

• ChemBase ID: 187862
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(=O)N)cccc1=O
• Canonical SMILES: NC(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H17N3O2/c14-12(17)8-15-5-9-4-10(7-15)11-2-1-3-13(18)16(11)6-9/h1-3,9-10H,4-8H2,(H2,14,17)
• InChIKey: MRVHCCZFXHOQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243772
• PubChem CID: 1773170

CALCULATED PROPERTIES

• Acid pKa: 16.086636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8556015
• LogD (pH = 7.4): -1.410776
• Log P: -1.225765
• Molar Refractivity: 70.1298 cm^3
• Polarizability: 25.963377 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds