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

• ChemBase编号: 446050
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c17-16(18,19)7-14(23)22-9-11-1-2-13(22)10-21(8-11)15(24)12-3-5-20-6-4-12/h3-6,11,13H,1-2,7-10H2/t11-,13+/m0/s1
• InChIKey: WOFMGTKNVYCZGJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-(3,3,3-trifluoropropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.843216
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.759777
• LogD (pH = 7.4): 0.7624364
• Log P: 0.7626288
• 摩尔折射率: 80.475 cm^3
• 极化性: 29.846966 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3