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

• ChemBase ID: 185543
• Molecular Formular: C28H28N4O4S
• Molecular Mass: 516.61132
• Monoisotopic Mass: 516.1831264
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1sccc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1Cc1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccs1
• InChI: InChI=1S/C28H28N4O4S/c33-24-10-4-9-23-21-12-20(16-31(23)24)14-30(17-21)18-28(13-22-8-5-11-37-22)25(34)29-27(36)32(26(28)35)15-19-6-2-1-3-7-19/h1-11,20-21H,12-18H2,(H,29,34,36)
• InChIKey: RQCUDQDTJPDZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241453
• PubChem CID: 16396331

CALCULATED PROPERTIES

• Acid pKa: 8.315211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7154058
• LogD (pH = 7.4): 0.6733063
• Log P: 1.4435236
• Molar Refractivity: 142.0359 cm^3
• Polarizability: 53.57696 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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