(9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 180770
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n12c(C3CN(C(=O)NC)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CNC(=O)N1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H17N3O2/c1-14-13(18)15-6-9-5-10(8-15)11-3-2-4-12(17)16(11)7-9/h2-4,9-10H,5-8H2,1H3,(H,14,18)/t9-,10?/m0/s1
• InChIKey: FIULKCPEGMRLFH-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164236680
• PubChem CID: 23932972

CALCULATED PROPERTIES

• Acid pKa: 15.418428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77978116
• LogD (pH = 7.4): -0.7797808
• Log P: -0.7797808
• Molar Refractivity: 70.0676 cm^3
• Polarizability: 25.583368 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Conformers 3:1
• Classification: Derivatives & analogs of Natural Compounds