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

• ChemBase ID: 218885
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: [C@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)NCCc1ccc(cc1)OC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H]1[C@@H]2C=C[C@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C25H26N2O5/c1-30-18-7-3-16(4-8-18)12-14-26-23(28)21-20-11-13-25(32-20)15-27(24(29)22(21)25)17-5-9-19(31-2)10-6-17/h3-11,13,20-22H,12,14-15H2,1-2H3,(H,26,28)/t20-,21-,22-,25-/m0/s1
• InChIKey: ZXPRRSWBQCPNJX-UEOMBKFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7S)-3-(4-methoxyphenyl)-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: (7S)-3-(4-methoxyphenyl)-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: 164274795
• PubChem CID: 40816276

CALCULATED PROPERTIES

• Acid pKa: 13.112108
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9280126
• LogD (pH = 7.4): 1.9280119
• Log P: 1.9280127
• Molar Refractivity: 118.742 cm^3
• Polarizability: 45.895744 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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