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

• ChemBase编号: 838502
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(F)cccc1F
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(F)cccc1F)C1CCC1
• InChI: InChI=1S/C19H22F2N2O2/c20-15-5-2-6-16(21)17(15)19(25)23-10-12-7-8-14(23)11-22(9-12)18(24)13-3-1-4-13/h2,5-6,12-14H,1,3-4,7-11H2/t12-,14+/m0/s1
• InChIKey: SUGSWWHTELJSIK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(2,6-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(2,6-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): 2.4251058
• LogD (pH = 7.4): 2.425107
• Log P: 2.425107
• 摩尔折射率: 89.5055 cm^3
• 极化性: 33.710728 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2