1-[(1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 857212
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C17H20F2N2O3/c1-11(22)20-8-12-2-5-14(10-20)21(9-12)16(23)13-3-6-15(7-4-13)24-17(18)19/h3-4,6-7,12,14,17H,2,5,8-10H2,1H3/t12-,14+/m0/s1
• InChIKey: PIDXLCCOGNINRT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[4-(difluoromethoxy)benzoyl]-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): 1.6844249
• LogD (pH = 7.4): 1.6844252
• Log P: 1.6844252
• 摩尔折射率: 83.5446 cm^3
• 极化性: 31.566156 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3