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

• ChemBase编号: 823318
• 分子式: C17H21F3N2O
• 平均质量: 326.3566496
• 单一同位素质量: 326.16059796
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O/c1-12(23)21-9-14-5-6-16(11-21)22(10-14)8-13-3-2-4-15(7-13)17(18,19)20/h2-4,7,14,16H,5-6,8-11H2,1H3/t14-,16+/m0/s1
• InChIKey: VNKNVASYIRWGHE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[3-(trifluoromethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[3-(trifluoromethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.58029974
• LogD (pH = 7.4): 2.155155
• Log P: 2.4365911
• 摩尔折射率: 82.7171 cm^3
• 极化性: 31.050386 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3