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

• ChemBase ID: 197270
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(CC=C)cccc2)O)cccc1=O
• Canonical SMILES: C=CCc1ccccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C23H28N2O3/c1-2-6-18-7-3-4-9-22(18)28-16-20(26)15-24-12-17-11-19(14-24)21-8-5-10-23(27)25(21)13-17/h2-5,7-10,17,19-20,26H,1,6,11-16H2
• InChIKey: DVYHLTNLJQXMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-{2-hydroxy-3-[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-[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: 164253180
• PubChem CID: 16398936

CALCULATED PROPERTIES

• Acid pKa: 14.079018
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5511931
• LogD (pH = 7.4): 1.216618
• Log P: 2.2154796
• Molar Refractivity: 113.025 cm^3
• Polarizability: 42.75473 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds