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

• ChemBase ID: 185542
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: n12c([C@H]3CN(CC(C2)C3)CC(O)COCC#C)cccc1=O
• Canonical SMILES: C#CCOCC(CN1CC2C[C@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C17H22N2O3/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/h1,3-5,13-15,20H,6-12H2/t13?,14-,15?/m1/s1
• InChIKey: FGWYSSQLUOTENV-SHARSMKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241452
• PubChem CID: 16396330

CALCULATED PROPERTIES

• Acid pKa: 14.095744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3538055
• LogD (pH = 7.4): -1.6413218
• Log P: -0.34603307
• Molar Refractivity: 86.8092 cm^3
• Polarizability: 32.329735 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