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

• ChemBase ID: 186070
• Molecular Formular: C23H22N4O4S
• Molecular Mass: 450.51018
• Monoisotopic Mass: 450.1361762
• 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/C23H22N4O4S/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/h1-8,10,15-16,28H,9,11-14H2
• InChIKey: ZXWCLSAYKMJBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241980
• PubChem CID: 1427799

CALCULATED PROPERTIES

• Acid pKa: 7.3044777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.595779
• LogD (pH = 7.4): 1.2512842
• Log P: 1.6025366
• Molar Refractivity: 133.3045 cm^3
• Polarizability: 46.087433 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers 1:1
• Classification: Rare Derivatives of Natural Compounds