(1S,9R)-11-(4-hydroxybut-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 188136
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC#CCO)cccc1=O
• Canonical SMILES: OCC#CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C15H18N2O2/c18-7-2-1-6-16-9-12-8-13(11-16)14-4-3-5-15(19)17(14)10-12/h3-5,12-13,18H,6-11H2
• InChIKey: YMPARQHFOKPMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(4-hydroxybut-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(4-hydroxybut-2-yn-1-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164244046
• PubChem CID: 1774173

CALCULATED PROPERTIES

• Acid pKa: 14.289569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0917337
• LogD (pH = 7.4): -0.4597759
• Log P: -0.113063686
• Molar Refractivity: 77.0787 cm^3
• Polarizability: 27.9468 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds