(1R,4S)-1,7,7-trimethyl-3-oxo-N-(4H-1,2,4-triazol-4-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase ID: 339433
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)Nn1cnnc1
• Canonical SMILES: O=C([C@@]12CC[C@](C2(C)C)(OC1=O)C)Nn1cnnc1
• InChI: InChI=1S/C12H16N4O3/c1-10(2)11(3)4-5-12(10,9(18)19-11)8(17)15-16-6-13-14-7-16/h6-7H,4-5H2,1-3H3,(H,15,17)/t11-,12+/m1/s1
• InChIKey: SHXGCSILEMITOW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-1,7,7-trimethyl-3-oxo-N-(4H-1,2,4-triazol-4-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC Traditional name: (1R,4S)-1,7,7-trimethyl-3-oxo-N-(1,2,4-triazol-4-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• Synonyms: (1R,4S)-1,7,7-trimethyl-3-oxo-N-4H-1,2,4-triazol-4-yl-2-oxabicyclo[2.2.1]heptane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.617341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6463442
• LogD (pH = 7.4): -0.646329
• Log P: -0.64630514
• Molar Refractivity: 68.0102 cm^3
• Polarizability: 25.307272 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -1.91
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 2