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

• ChemBase ID: 187393
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(OC)cccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccccc1OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H22N2O4/c1-25-17-6-2-3-7-18(17)26-13-20(24)21-10-14-9-15(12-21)16-5-4-8-19(23)22(16)11-14/h2-8,14-15H,9-13H2,1H3
• InChIKey: ULWJYLNJNSETKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243303
• PubChem CID: 1764606

CALCULATED PROPERTIES

• Acid pKa: 16.573313
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.689321
• LogD (pH = 7.4): 0.689321
• Log P: 0.689321
• Molar Refractivity: 98.9195 cm^3
• Polarizability: 37.22868 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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