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

• ChemBase ID: 190323
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n12c(C3CN(C(C#N)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: N#CC(N1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)c1ccccc1
• InChI: InChI=1S/C19H19N3O/c20-10-18(15-5-2-1-3-6-15)21-11-14-9-16(13-21)17-7-4-8-19(23)22(17)12-14/h1-8,14,16,18H,9,11-13H2
• InChIKey: CHCRRGYGPBNHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246233
• PubChem CID: 16397495

CALCULATED PROPERTIES

• Acid pKa: 14.913737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2137909
• LogD (pH = 7.4): 1.5685018
• Log P: 1.5755559
• Molar Refractivity: 91.6448 cm^3
• Polarizability: 34.17413 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds