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

• ChemBase ID: 185332
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(CS(=O)CC=C)O)cccc1=O
• Canonical SMILES: C=CCS(=O)CC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C17H24N2O3S/c1-2-6-23(22)12-15(20)11-18-8-13-7-14(10-18)16-4-3-5-17(21)19(16)9-13/h2-5,13-15,20H,1,6-12H2/t13?,14-,15?,23?/m0/s1
• InChIKey: LWKOLMADZLFMAF-XIFNMNDOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241242
• PubChem CID: 16396255

CALCULATED PROPERTIES

• Acid pKa: 14.289979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1603434
• LogD (pH = 7.4): -1.4849981
• Log P: -1.070903
• Molar Refractivity: 96.1594 cm^3
• Polarizability: 36.10701 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds