(1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 196172
• Molecular Formular: C21H25Br2ClN2O3
• Molecular Mass: 548.6958
• Monoisotopic Mass: 545.99204435
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2Br)C)Br)O)cccc1=O.Cl
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1c(Br)cc(cc1Br)C.Cl
• InChI: InChI=1S/C21H24Br2N2O3.ClH/c1-13-5-17(22)21(18(23)6-13)28-12-16(26)11-24-8-14-7-15(10-24)19-3-2-4-20(27)25(19)9-14;/h2-6,14-16,26H,7-12H2,1H3;1H
• InChIKey: BSKXQSQXSHGZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9R)-11-[3-(2,6-dibromo-4-methylphenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164252082
• PubChem CID: 52993824

CALCULATED PROPERTIES

• Acid pKa: 14.078882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49286747
• LogD (pH = 7.4): 2.2664952
• Log P: 3.1678357
• Molar Refractivity: 119.0245 cm^3
• Polarizability: 44.90355 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds