5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 189990
• Molecular Formular: C27H26N4O4S
• Molecular Mass: 502.58474
• Monoisotopic Mass: 502.16747633
• SMILES: C1(C(=O)N(C(=O)NC1=O)c1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1c1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C27H26N4O4S/c32-23-10-4-9-22-19-12-18(15-30(22)23)14-29(16-19)17-27(13-21-8-5-11-36-21)24(33)28-26(35)31(25(27)34)20-6-2-1-3-7-20/h1-11,18-19H,12-17H2,(H,28,33,35)
• InChIKey: IXSOGNQHHMUEMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1-phenyl-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164245900
• PubChem CID: 16397404

CALCULATED PROPERTIES

• Acid pKa: 7.484436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72487086
• LogD (pH = 7.4): 0.5531336
• Log P: 0.7721731
• Molar Refractivity: 137.2009 cm^3
• Polarizability: 51.72538 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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