(1S,9S)-11-{2-[(1-cyclohexyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 206095
• Molecular Formular: C23H28N4O4S
• Molecular Mass: 456.55782
• Monoisotopic Mass: 456.1831264
• SMILES: c1(n(c(=O)cc(n1)O)C1CCCCC1)SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: Oc1nc(SCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(=O)c1)C1CCCCC1
• InChI: InChI=1S/C23H28N4O4S/c28-19-10-21(30)27(17-5-2-1-3-6-17)23(24-19)32-14-22(31)25-11-15-9-16(13-25)18-7-4-8-20(29)26(18)12-15/h4,7-8,10,15-17,28H,1-3,5-6,9,11-14H2
• InChIKey: DRHFPYBNAQZHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{2-[(1-cyclohexyl-4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-{2-[(1-cyclohexyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164262005
• PubChem CID: 16401521

CALCULATED PROPERTIES

• Acid pKa: 7.8104286
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7417294
• LogD (pH = 7.4): 1.6013021
• Log P: 1.7438487
• Molar Refractivity: 134.5411 cm^3
• Polarizability: 46.83966 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds