(1S,9R)-11-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 228088
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n12c([C@@H]3CN(CC(=O)c4cc5c(OCCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N2O4/c24-18(15-4-5-19-20(9-15)27-7-6-26-19)13-22-10-14-8-16(12-22)17-2-1-3-21(25)23(17)11-14/h1-5,9,14,16H,6-8,10-13H2
• InChIKey: LOOJOGSCKXITCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283998
• PubChem CID: 71755205

CALCULATED PROPERTIES

• Acid pKa: 17.076036
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2928911
• LogD (pH = 7.4): 0.7831869
• Log P: 0.8485492
• Molar Refractivity: 103.0821 cm^3
• Polarizability: 38.704338 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds