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

• ChemBase ID: 187529
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COCC=C)cccc1=O
• Canonical SMILES: C=CCOCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C17H24N2O3/c1-2-6-22-12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2
• InChIKey: HETZRKDPACLXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243439
• PubChem CID: 16396842

CALCULATED PROPERTIES

• Acid pKa: 14.097388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8752735
• LogD (pH = 7.4): -1.1729513
• Log P: 0.1571337
• Molar Refractivity: 88.3917 cm^3
• Polarizability: 33.179405 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds