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

• ChemBase ID: 191445
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: n12c(C3CN(C[C@@H](C2)C3)CC(CSc2ccccc2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@@H]2CC(C1)c1n(C2)c(=O)ccc1)CSc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c23-17(14-25-18-5-2-1-3-6-18)13-21-10-15-9-16(12-21)19-7-4-8-20(24)22(19)11-15/h1-8,15-17,23H,9-14H2/t15-,16?,17?/m0/s1
• InChIKey: AWTOWIPJXQJRGL-GTPINHCMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247355
• PubChem CID: 16397663

CALCULATED PROPERTIES

• Acid pKa: 14.487993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3451974
• LogD (pH = 7.4): 0.37457228
• Log P: 1.643112
• Molar Refractivity: 105.2366 cm^3
• Polarizability: 39.841537 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds