N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]ethyl}-2,2,2-trifluoroacetamide

• ChemBase编号: 684136
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: C(C(=O)NCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)(F)(F)F
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)11(19)17-4-3-16-10(18)9-6-7-1-2-8(9)5-7/h1-2,7-9H,3-6H2,(H,16,18)(H,17,19)/t7-,8+,9-/m1/s1
• InChIKey: GDCFAKHIIGVLEI-HRDYMLBCSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• IUPAC传统名: N-{2-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]ethyl}-2,2,2-trifluoroacetamide
• 别名: (1R*,2R*,4R*)-N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.322278
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.71138585
• LogD (pH = 7.4): 0.02593287
• Log P: 0.76490337
• 摩尔折射率: 62.7792 cm^3
• 极化性: 23.037573 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.89
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4