prop-2-yn-1-yl 2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetate

• ChemBase ID: 190039
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: n12c(C3CN(C[C@H](C2)C3)CC(=O)OCC#C)cccc1=O
• Canonical SMILES: C#CCOC(=O)CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H18N2O3/c1-2-6-21-16(20)11-17-8-12-7-13(10-17)14-4-3-5-15(19)18(14)9-12/h1,3-5,12-13H,6-11H2
• InChIKey: GTTAIRAAAGNJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245949
• PubChem CID: 16397421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9799182
• LogD (pH = 7.4): -0.08467533
• Log P: -0.04484526
• Molar Refractivity: 80.6569 cm^3
• Polarizability: 29.94869 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds