1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 543614
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Cc3c(C(F)(F)F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c22-21(23,24)18-7-2-1-4-16(18)10-19(27)26-12-14-8-9-17(26)13-25(11-14)20(28)15-5-3-6-15/h1-2,4,7,14-15,17H,3,5-6,8-13H2/t14-,17+/m0/s1
• InChIKey: LCRQURVFTNGNAZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]acetyl}-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): 2.9977155
• LogD (pH = 7.4): 2.9977171
• Log P: 2.9977171
• 摩尔折射率: 99.0978 cm^3
• 极化性: 37.412804 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4