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

• ChemBase ID: 218403
• Molecular Formular: C26H28N2O6
• Molecular Mass: 464.51032
• Monoisotopic Mass: 464.19473663
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1cc(c(cc1)OC)OC)C=C3)c1c(OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N(C4)c2ccccc2OC)O3)ccc1OC
• InChI: InChI=1S/C26H28N2O6/c1-31-18-7-5-4-6-17(18)28-15-26-12-10-20(34-26)22(23(26)25(28)30)24(29)27-13-11-16-8-9-19(32-2)21(14-16)33-3/h4-10,12,14,20,22-23H,11,13,15H2,1-3H3,(H,27,29)/t20-,22-,23+,26-/m1/s1
• InChIKey: KQPMGRQWGVRVLH-JGOFVUBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274313
• PubChem CID: 71753301

CALCULATED PROPERTIES

• Acid pKa: 13.073728
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7703414
• LogD (pH = 7.4): 1.7703406
• Log P: 1.7703414
• Molar Refractivity: 125.2052 cm^3
• Polarizability: 48.43184 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds