(1R,9R)-11-[2-hydroxy-2-(4-nitrophenyl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 186013
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n12c([C@@H]3CN(CC(c4ccc([N+](=O)[O-])cc4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(c1ccc(cc1)[N+](=O)[O-])CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3O4/c23-18(14-4-6-16(7-5-14)22(25)26)12-20-9-13-8-15(11-20)17-2-1-3-19(24)21(17)10-13/h1-7,13,15,18,23H,8-12H2
• InChIKey: XDDIETTXSKTQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241923
• PubChem CID: 16396443

CALCULATED PROPERTIES

• Acid pKa: 13.929317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.795719
• LogD (pH = 7.4): -0.05843393
• Log P: 1.1373167
• Molar Refractivity: 100.1228 cm^3
• Polarizability: 36.829468 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 4:3
• Classification: Derivatives & analogs of Natural Compounds