(1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 335232
• 分子式: C16H17F3N2O2
• 平均质量: 326.3135896
• 单一同位素质量: 326.12421245
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-20-13-7-4-11(14(20)22)8-21(9-13)15(23)10-2-5-12(6-3-10)16(17,18)19/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: LJLQEPZGIHZFKF-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9067563
• LogD (pH = 7.4): 1.9067565
• Log P: 1.9067565
• 摩尔折射率: 78.4482 cm^3
• 极化性: 28.833797 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2