4,4,4-trifluoro-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 464604
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)4-3-14(24)23-9-11-1-2-12(23)10-22(8-11)15(25)13-7-20-5-6-21-13/h5-7,11-12H,1-4,8-10H2/t11-,12+/m0/s1
• InChIKey: OWJQYCZOSXPKGB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-(4,4,4-trifluorobutanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20110923
• LogD (pH = 7.4): 0.20110983
• Log P: 0.20110984
• 摩尔折射率: 82.3979 cm^3
• 极化性: 30.85612 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4