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

• ChemBase ID: 195270
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COCCCC)cccc1=O
• Canonical SMILES: CCCCOCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C18H28N2O3/c1-2-3-7-23-13-16(21)12-19-9-14-8-15(11-19)17-5-4-6-18(22)20(17)10-14/h4-6,14-16,21H,2-3,7-13H2,1H3
• InChIKey: OVGNNZJDYJKHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251180
• PubChem CID: 16398540

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.5524788
• Log P: 0.7497829
• Molar Refractivity: 93.1026 cm^3
• Polarizability: 35.262005 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.098189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2629883

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds