(1S,9S)-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 189426
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n12c([C@@H]3CN(C(=O)NCCc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCCc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-8-4-7-18-17-11-16(13-23(18)19)12-22(14-17)20(25)21-10-9-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JTBNNTMHLNUCLZ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9S)-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

Database IDs

• PubChem SID: 164245336
• PubChem CID: 1795395

CALCULATED PROPERTIES

• Acid pKa: 15.38125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.233353
• LogD (pH = 7.4): 1.2333535
• Log P: 1.2333535
• Molar Refractivity: 99.4352 cm^3
• Polarizability: 36.992706 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds