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

• ChemBase ID: 186234
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)COC)cccc1=O
• Canonical SMILES: COCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C15H22N2O3/c1-20-10-13(18)9-16-6-11-5-12(8-16)14-3-2-4-15(19)17(14)7-11/h2-4,11-13,18H,5-10H2,1H3
• InChIKey: YFEVISBLYMKCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242144
• PubChem CID: 16396520

CALCULATED PROPERTIES

• Acid pKa: 14.098915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6309493
• LogD (pH = 7.4): -1.9398407
• Log P: -0.5741161
• Molar Refractivity: 79.229 cm^3
• Polarizability: 29.746485 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds