(7R)-3-(4-acetamidophenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218863
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)OC)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=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/C26H27N3O5/c1-16(30)28-18-5-7-19(8-6-18)29-15-26-13-11-21(34-26)22(23(26)25(29)32)24(31)27-14-12-17-3-9-20(33-2)10-4-17/h3-11,13,21-23H,12,14-15H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,23+,26-/m1/s1
• InChIKey: CRIJIRYAPRCOGQ-KWNHSTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R)-3-(4-acetamidophenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (7R)-3-(4-acetamidophenyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274773
• PubChem CID: 40816268

CALCULATED PROPERTIES

• Acid pKa: 13.091184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3233943
• LogD (pH = 7.4): 1.3233935
• Log P: 1.3233943
• Molar Refractivity: 127.1418 cm^3
• Polarizability: 48.266945 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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