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

• ChemBase ID: 184975
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CSCc2ccccc2)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CSCc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/t17?,18-,19?/m0/s1
• InChIKey: NAQAQSQPMQDCCJ-XBMUEBEBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240885
• PubChem CID: 16396144

CALCULATED PROPERTIES

• Acid pKa: 14.530203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1726334
• LogD (pH = 7.4): 0.51763934
• Log P: 1.8859236
• Molar Refractivity: 109.9732 cm^3
• Polarizability: 41.70212 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds