1-[(1S,5R)-6-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 511145
• 分子式: C14H17F3N4O2
• 平均质量: 330.3055896
• 单一同位素质量: 330.13036046
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N4O2/c1-8(22)20-5-9-2-3-10(7-20)21(6-9)13(23)11-4-12(19-18-11)14(15,16)17/h4,9-10H,2-3,5-7H2,1H3,(H,18,19)/t9-,10+/m0/s1
• InChIKey: MXVFZJKJRFDKQM-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.334137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4026016
• LogD (pH = 7.4): 0.35664567
• Log P: 0.40322223
• 摩尔折射率: 76.2391 cm^3
• 极化性: 27.67916 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2