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

• ChemBase编号: 499872
• 分子式: C16H18F2N2O2
• 平均质量: 308.3231264
• 单一同位素质量: 308.13363427
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C16H18F2N2O2/c1-10(21)19-7-11-5-6-12(9-19)20(8-11)16(22)13-3-2-4-14(17)15(13)18/h2-4,11-12H,5-9H2,1H3/t11-,12+/m0/s1
• InChIKey: UUSFHRQHWRHXAY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,3-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2,3-difluorobenzoyl)-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): 1.200742
• LogD (pH = 7.4): 1.2007421
• Log P: 1.2007421
• 摩尔折射率: 77.5053 cm^3
• 极化性: 28.94556 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1