3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanamide

• ChemBase ID: 190268
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCC(=O)N)cccc1=O
• Canonical SMILES: NC(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H19N3O2/c15-13(18)4-5-16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9H2,(H2,15,18)
• InChIKey: UVIFFDSUQKBWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide
• IUPAC Traditional name: 3-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamide

Database IDs

• PubChem SID: 164246178
• PubChem CID: 905050

CALCULATED PROPERTIES

• Acid pKa: 16.315523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1690397
• LogD (pH = 7.4): -2.5573816
• Log P: -0.98875225
• Molar Refractivity: 74.8292 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds