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

• ChemBase ID: 190417
• Molecular Formular: C24H24N4O6
• Molecular Mass: 464.47056
• Monoisotopic Mass: 464.16958451
• SMILES: C1(C(=O)NC(=O)NC1=O)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H24N4O6/c29-20-3-1-2-17-16-6-15(10-28(17)20)9-27(11-16)12-24(21(30)25-23(32)26-22(24)31)8-14-4-5-18-19(7-14)34-13-33-18/h1-5,7,15-16H,6,8-13H2,(H2,25,26,30,31,32)
• InChIKey: MARKBCHJOCWXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246327
• PubChem CID: 1745312

CALCULATED PROPERTIES

• Acid pKa: 8.090902
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9631588
• LogD (pH = 7.4): -1.623266
• Log P: -1.0068482
• Molar Refractivity: 121.2496 cm^3
• Polarizability: 46.02477 Å^3
• Polar Surface Area: 117.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds