(1R,9R)-11-{2-hydroxy-3-[4-methyl-2-(prop-2-en-1-yl)phenoxy]propyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 198286
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(cc2)C)CC=C)O)cccc1=O
• Canonical SMILES: C=CCc1cc(C)ccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C24H30N2O3/c1-3-5-19-10-17(2)8-9-23(19)29-16-21(27)15-25-12-18-11-20(14-25)22-6-4-7-24(28)26(22)13-18/h3-4,6-10,18,20-21,27H,1,5,11-16H2,2H3
• InChIKey: NMHNTFQSXJSKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{2-hydroxy-3-[4-methyl-2-(prop-2-en-1-yl)phenoxy]propyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-{2-hydroxy-3-[4-methyl-2-(prop-2-en-1-yl)phenoxy]propyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164254196
• PubChem CID: 16399148

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.048845224
• LogD (pH = 7.4): 1.7177902
• Log P: 2.7289011
• Molar Refractivity: 118.0662 cm^3
• Polarizability: 44.51932 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.079019
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds