(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 824674
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N4O/c1-11(2)5-6-23-8-12-3-4-13(23)10-24(9-12)16(25)14-7-15(22-21-14)17(18,19)20/h5,7,12-13H,3-4,6,8-10H2,1-2H3,(H,21,22)/t12-,13-/m1/s1
• InChIKey: ZYEUJJJHSVSFEM-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.57118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08892917
• LogD (pH = 7.4): 1.6399711
• Log P: 1.9751248
• 摩尔折射率: 91.0861 cm^3
• 极化性: 33.02615 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4