(5R)-N-(3,4-dimethoxyphenyl)-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218160
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@H]2C(=O)Nc1cc(c(cc1)OC)OC)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)c1ccc(cc1)NC(=O)C)O2
• InChI: InChI=1S/C25H25N3O6/c1-14(29)26-15-4-7-17(8-5-15)28-13-25-11-10-19(34-25)21(22(25)24(28)31)23(30)27-16-6-9-18(32-2)20(12-16)33-3/h4-12,19,21-22H,13H2,1-3H3,(H,26,29)(H,27,30)/t19-,21+,22+,25-/m0/s1
• InChIKey: HIYYJXSEASKAFG-XSARVHFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-N-(3,4-dimethoxyphenyl)-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-3-(4-acetamidophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274070
• PubChem CID: 71753296

CALCULATED PROPERTIES

• Acid pKa: 12.964991
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1701572
• LogD (pH = 7.4): 1.170156
• Log P: 1.1701572
• Molar Refractivity: 125.7958 cm^3
• Polarizability: 47.124058 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds