1-[(1R,5R)-6-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 778061
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-12(23)21-9-14-5-6-15(11-21)22(10-14)8-13-3-2-4-16(7-13)24-17(18,19)20/h2-4,7,14-15H,5-6,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: SBZJOUKSMLAGKO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[3-(trifluoromethoxy)benzyl]-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): 0.4200001
• LogD (pH = 7.4): 2.1925118
• Log P: 2.9898543
• 摩尔折射率: 79.8137 cm^3
• 极化性: 31.804974 Å^3
• 极化表面积: 32.78 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: 2.86
• LOG S: -4.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4