N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 652170
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(F)(F)F)cc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2/c1-22(2)15(25)10-24-13-5-3-11(16(24)26)8-23(9-13)14-6-4-12(7-21-14)17(18,19)20/h4,6-7,11,13H,3,5,8-10H2,1-2H3/t11-,13+/m0/s1
• InChIKey: FCXXPJGSDLRBRR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-[5-(trifluoromethyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-7-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.026597
• LogD (pH = 7.4): 1.2090327
• Log P: 1.2119858
• 摩尔折射率: 89.8618 cm^3
• 极化性: 33.011547 Å^3
• 极化表面积: 56.75 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: 1.37
• LOG S: -3.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4