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

• ChemBase编号: 780691
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)6-5-15(24)23-10-12-3-4-14(23)11-22(9-12)16(25)13-2-1-7-21-8-13/h1-2,7-8,12,14H,3-6,9-11H2/t12-,14+/m0/s1
• InChIKey: DGAKWHVKJJWXHK-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0279931
• LogD (pH = 7.4): 1.0328693
• Log P: 1.0329319
• 摩尔折射率: 84.9268 cm^3
• 极化性: 31.655825 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.55
• LOG S: -2.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4