3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217019
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)N[C@@H](CCc1ccccc1)C)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: C[C@@H](NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2)CCc1ccccc1
• InChI: InChI=1S/C26H26N2O5/c1-16(7-8-17-5-3-2-4-6-17)27-24(29)22-20-11-12-26(33-20)14-28(25(30)23(22)26)18-9-10-19-21(13-18)32-15-31-19/h2-6,9-13,16,20,22-23H,7-8,14-15H2,1H3,(H,27,29)/t16-,20-,22-,23+,26-/m1/s1
• InChIKey: ODIVOGBZXBNPLY-YECGVZOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164272929
• PubChem CID: 51446367

CALCULATED PROPERTIES

• Acid pKa: 13.105789
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7277322
• LogD (pH = 7.4): 2.7277315
• Log P: 2.7277324
• Molar Refractivity: 120.6023 cm^3
• Polarizability: 47.010086 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds