(9S)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 185436
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: n12c(C3CN(C[C@@H](C2)C3)CC(O)COCC)cccc1=O
• Canonical SMILES: CCOCC(CN1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C16H24N2O3/c1-2-21-11-14(19)10-17-7-12-6-13(9-17)15-4-3-5-16(20)18(15)8-12/h3-5,12-14,19H,2,6-11H2,1H3/t12-,13?,14?/m0/s1
• InChIKey: LDBZWPHCKWRGAF-HSBZDZAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (9S)-11-(3-ethoxy-2-hydroxypropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164241346
• PubChem CID: 16396287

CALCULATED PROPERTIES

• Acid pKa: 14.098209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2300794
• LogD (pH = 7.4): -1.5195699
• Log P: -0.21730816
• Molar Refractivity: 83.9776 cm^3
• Polarizability: 31.584127 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds