(1S,9R)-11-(2-hydroxyethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 182197
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCO)cccc1=O
• Canonical SMILES: OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C13H18N2O2/c16-5-4-14-7-10-6-11(9-14)12-2-1-3-13(17)15(12)8-10/h1-3,10-11,16H,4-9H2
• InChIKey: YACCDFQYQYSQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238107
• PubChem CID: 673419

CALCULATED PROPERTIES

• Acid pKa: 15.593198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4801083
• LogD (pH = 7.4): -1.7327532
• Log P: -0.5869077
• Molar Refractivity: 68.5153 cm^3
• Polarizability: 25.36223 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds