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

• ChemBase ID: 185451
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: n12c(C3CN(C[C@@H](C2)C3)CC(COC(C)C)O)cccc1=O
• Canonical SMILES: CC(OCC(CN1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)O)C
• InChI: InChI=1S/C17H26N2O3/c1-12(2)22-11-15(20)10-18-7-13-6-14(9-18)16-4-3-5-17(21)19(16)8-13/h3-5,12-15,20H,6-11H2,1-2H3/t13-,14?,15?/m0/s1
• InChIKey: FQWYZLYUAHEXFV-NFOMZHRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241361
• PubChem CID: 16396295

CALCULATED PROPERTIES

• Acid pKa: 14.097502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.772226
• LogD (pH = 7.4): -1.046653
• Log P: 0.19926687
• Molar Refractivity: 88.3964 cm^3
• Polarizability: 33.422676 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