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

• ChemBase ID: 180917
• Molecular Formular: C22H36N2O2S
• Molecular Mass: 392.59844
• Monoisotopic Mass: 392.2497494
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(O)CSCCCCCCCC)cccc1=O
• Canonical SMILES: CCCCCCCCSCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C22H36N2O2S/c1-2-3-4-5-6-7-11-27-17-20(25)16-23-13-18-12-19(15-23)21-9-8-10-22(26)24(21)14-18/h8-10,18-20,25H,2-7,11-17H2,1H3/t18?,19-,20?/m0/s1
• InChIKey: XVCNYYCPAKHFJJ-GPJFCIFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236827
• PubChem CID: 16395085

CALCULATED PROPERTIES

• Acid pKa: 14.534725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2137073
• LogD (pH = 7.4): 1.9081142
• Log P: 3.2636242
• Molar Refractivity: 117.6382 cm^3
• Polarizability: 44.99872 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds