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

• ChemBase编号: 682620
• 分子式: C17H19F3N2O2S
• 平均质量: 372.4051696
• 单一同位素质量: 372.11193352
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CSC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)CSC(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2S/c18-17(19,20)25-11-15(23)22-9-12-6-7-14(22)10-21(8-12)16(24)13-4-2-1-3-5-13/h1-5,12,14H,6-11H2/t12-,14+/m0/s1
• InChIKey: GZGUOEXVHSWLOJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-{[(trifluoromethyl)thio]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): 2.8694217
• LogD (pH = 7.4): 2.869422
• Log P: 2.869422
• 摩尔折射率: 89.7793 cm^3
• 极化性: 33.756935 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: 3.47
• LOG S: -4.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4