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

• ChemBase ID: 195828
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COCCOC)cccc1=O
• Canonical SMILES: COCCOCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C17H26N2O4/c1-22-5-6-23-12-15(20)11-18-8-13-7-14(10-18)16-3-2-4-17(21)19(16)9-13/h2-4,13-15,20H,5-12H2,1H3
• InChIKey: JRIGTVRHELNNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251738
• PubChem CID: 16398660

CALCULATED PROPERTIES

• Acid pKa: 14.098024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6338625
• LogD (pH = 7.4): -1.9233527
• Log P: -0.6210916
• Molar Refractivity: 90.2725 cm^3
• Polarizability: 34.133152 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds