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

• ChemBase ID: 183324
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: n12c([C@@H]3CN(C[C@@H](C2)C3)CC(COc2ccccc2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-17(14-25-18-5-2-1-3-6-18)13-21-10-15-9-16(12-21)19-7-4-8-20(24)22(19)11-15/h1-8,15-17,23H,9-14H2/t15-,16-,17?/m0/s1
• InChIKey: NBALYZNRIXPTQB-PYNWJHIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239234
• PubChem CID: 16395673

CALCULATED PROPERTIES

• Acid pKa: 14.079038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6630673
• LogD (pH = 7.4): 0.10331828
• Log P: 1.116909
• Molar Refractivity: 98.7377 cm^3
• Polarizability: 37.472202 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds