(1R,2S,6R,7S)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 491537
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H18F3N3O/c16-15(17,18)13-5-12(19-20-13)14(22)21-6-10-8-1-2-9(4-3-8)11(10)7-21/h5,8-11H,1-4,6-7H2,(H,19,20)/t8-,9+,10-,11+
• InChIKey: JHQBNPYYMIPGQA-DTIDVZRVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 8.339046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4299755
• LogD (pH = 7.4): 2.3845077
• Log P: 2.430589
• 摩尔折射率: 75.2754 cm^3
• 极化性: 27.433002 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2