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

• ChemBase ID: 198272
• Molecular Formular: C20H22Cl2N2O3
• Molecular Mass: 409.30628
• Monoisotopic Mass: 408.10074793
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2)Cl)Cl)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H22Cl2N2O3/c21-15-4-5-19(17(22)7-15)27-12-16(25)11-23-8-13-6-14(10-23)18-2-1-3-20(26)24(18)9-13/h1-5,7,13-14,16,25H,6,8-12H2
• InChIKey: RJIRXXZCCHBEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254182
• PubChem CID: 16399144

CALCULATED PROPERTIES

• Acid pKa: 14.078934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3626206
• LogD (pH = 7.4): 1.4106007
• Log P: 2.3249984
• Molar Refractivity: 108.3473 cm^3
• Polarizability: 41.267063 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