(1R,9R)-N-tert-butyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase ID: 193359
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)NC(C)(C)C)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)NC(C)(C)C)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C20H26N2O3/c1-6-11-22-18(24)16(17(23)21-19(2,3)4)14-12-20(22,5)25-15-10-8-7-9-13(14)15/h6-10,14,16H,1,11-12H2,2-5H3,(H,21,23)/t14?,16?,20-/m1/s1
• InChIKey: DHNCWQIFLXBPEU-QJXPYNDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-N-tert-butyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC Traditional name: (1R,9R)-N-tert-butyl-9-methyl-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

Database IDs

• PubChem SID: 164249269
• PubChem CID: 16398070

CALCULATED PROPERTIES

• Acid pKa: 12.397503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4621234
• LogD (pH = 7.4): 2.462119
• Log P: 2.4621234
• Molar Refractivity: 96.7421 cm^3
• Polarizability: 37.501747 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds