(7R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218144
• Molecular Formular: C25H24N2O7
• Molecular Mass: 464.46726
• Monoisotopic Mass: 464.15835112
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1cc(c(cc1)OC)OC)C=C3)CN(C2=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C25H24N2O7/c1-30-16-6-4-15(10-19(16)31-2)26-23(28)21-18-7-8-25(34-18)12-27(24(29)22(21)25)11-14-3-5-17-20(9-14)33-13-32-17/h3-10,18,21-22H,11-13H2,1-2H3,(H,26,28)/t18-,21-,22+,25-/m1/s1
• InChIKey: IRKPLGQHGBYIDY-LLHPUKMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274054
• PubChem CID: 25583474

CALCULATED PROPERTIES

• Acid pKa: 13.583559
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.622195
• LogD (pH = 7.4): 1.6221946
• Log P: 1.622195
• Molar Refractivity: 121.5347 cm^3
• Polarizability: 46.58001 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds