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

• ChemBase ID: 217703
• Molecular Formular: C24H22N2O7
• Molecular Mass: 450.44068
• Monoisotopic Mass: 450.14270105
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)Nc1cc(c(cc1)OC)OC)C=C3)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc3c(c1)OCO3)O2
• InChI: InChI=1S/C24H22N2O7/c1-29-15-5-3-13(9-18(15)30-2)25-22(27)20-17-7-8-24(33-17)11-26(23(28)21(20)24)14-4-6-16-19(10-14)32-12-31-16/h3-10,17,20-21H,11-12H2,1-2H3,(H,25,27)/t17-,20-,21+,24-/m1/s1
• InChIKey: PAAFOUOBLJGIRE-JWIQCUOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-3-(2H-1,3-benzodioxol-5-yl)-N-(3,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-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: 164273613
• PubChem CID: 71753277

CALCULATED PROPERTIES

• Acid pKa: 12.977275
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5556803
• LogD (pH = 7.4): 1.5556792
• Log P: 1.5556803
• Molar Refractivity: 116.6997 cm^3
• Polarizability: 44.739277 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds