(1S,9S)-11-(2-hydroxy-3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 191424
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(Cc2ccccc2)O)cccc1=O
• Canonical SMILES: OC(Cc1ccccc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H24N2O2/c23-18(10-15-5-2-1-3-6-15)14-21-11-16-9-17(13-21)19-7-4-8-20(24)22(19)12-16/h1-8,16-18,23H,9-14H2
• InChIKey: OKKNYWUBFZJGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-(2-hydroxy-3-phenylpropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-(2-hydroxy-3-phenylpropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164247334
• PubChem CID: 16397660

CALCULATED PROPERTIES

• Acid pKa: 14.779718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7396494
• LogD (pH = 7.4): -0.17069075
• Log P: 1.4859937
• Molar Refractivity: 97.5531 cm^3
• Polarizability: 36.72072 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds