(1S,5R)-3-benzoyl-6-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 661219
• 分子式: C22H22F2N2O3
• 平均质量: 400.4184864
• 单一同位素质量: 400.15984901
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)F
• InChI: InChI=1S/C22H22F2N2O3/c23-22(24)29-19-9-5-4-8-18(19)21(28)26-13-15-10-11-17(26)14-25(12-15)20(27)16-6-2-1-3-7-16/h1-9,15,17,22H,10-14H2/t15-,17+/m0/s1
• InChIKey: IRGKIGWNOUIPOP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-[2-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-[2-(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): 3.5385995
• LogD (pH = 7.4): 3.5385997
• Log P: 3.5385997
• 摩尔折射率: 104.2151 cm^3
• 极化性: 39.02076 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4