(1S,9R)-11-[2-({4-hydroxy-5-[(4-methoxyphenyl)methyl]-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: 186305
• Molecular Formular: C25H26N4O5S
• Molecular Mass: 494.56274
• Monoisotopic Mass: 494.16239095
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)Cc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)Cc1c(O)nc([nH]c1=O)SCC(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N4O5S/c1-34-18-7-5-15(6-8-18)10-19-23(32)26-25(27-24(19)33)35-14-22(31)28-11-16-9-17(13-28)20-3-2-4-21(30)29(20)12-16/h2-8,16-17H,9-14H2,1H3,(H2,26,27,32,33)
• InChIKey: FRVLIGSBHKIJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({4-hydroxy-5-[(4-methoxyphenyl)methyl]-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,9R)-11-[2-({4-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl}sulfanyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164242215
• PubChem CID: 1801396

CALCULATED PROPERTIES

• Acid pKa: 7.488208
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5327157
• LogD (pH = 7.4): 1.2780637
• Log P: 1.537154
• Molar Refractivity: 144.1465 cm^3
• Polarizability: 50.46965 Å^3
• Polar Surface Area: 111.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Rotamers 1:1
• Classification: Derivatives & analogs of Natural Compounds