(1S,5R)-3-cyclobutanecarbonyl-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 745989
• 分子式: C19H22F2N2O2
• 平均质量: 348.3869864
• 单一同位素质量: 348.16493439
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)F)F)C1CCC1
• InChI: InChI=1S/C19H22F2N2O2/c20-16-7-5-14(8-17(16)21)19(25)23-10-12-4-6-15(23)11-22(9-12)18(24)13-2-1-3-13/h5,7-8,12-13,15H,1-4,6,9-11H2/t12-,15+/m0/s1
• InChIKey: HYMAKWWLTMCWIT-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(3,4-difluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-(3,4-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): 2.4251056
• LogD (pH = 7.4): 2.425107
• Log P: 2.425107
• 摩尔折射率: 89.5055 cm^3
• 极化性: 33.70511 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: 1.85
• LOG S: -3.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2