3,3,3-trifluoro-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 412599
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: N1(C(=O)CC(F)(F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c17-16(18,19)6-15(23)22-10-13-3-4-14(22)11-21(9-13)8-12-2-1-5-20-7-12/h1-2,5,7,13-14H,3-4,6,8-11H2/t13-,14+/m0/s1
• InChIKey: IEOXEWFJHNOKGV-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.844175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1636262
• LogD (pH = 7.4): 0.6088852
• Log P: 1.4060332
• 摩尔折射率: 80.1459 cm^3
• 极化性: 30.231388 Å^3
• 极化表面积: 36.44 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: 1.72
• LOG S: -1.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4