(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编号: 339433
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-(1,2,4-triazol-4-yl)-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-1,7,7-trimethyl-3-oxo-N-4H-1,2,4-triazol-4-yl-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.617341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6463442
• LogD (pH = 7.4): -0.646329
• Log P: -0.64630514
• 摩尔折射率: 68.0102 cm^3
• 极化性: 25.307272 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.91
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 2