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

• ChemBase ID: 196040
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: n12c([C@@H]3CN(CC(c4ccccc4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(c1ccccc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N2O2/c22-18(15-5-2-1-3-6-15)13-20-10-14-9-16(12-20)17-7-4-8-19(23)21(17)11-14/h1-8,14,16,18,22H,9-13H2/t14?,16-,18?/m0/s1
• InChIKey: WIVHHJZQKWCBGX-HQVVEAJESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251950
• PubChem CID: 10686405

CALCULATED PROPERTIES

• Acid pKa: 14.111624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0220077
• LogD (pH = 7.4): -0.44652486
• Log P: 1.1973325
• Molar Refractivity: 92.7981 cm^3
• Polarizability: 34.950977 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds