(1R,5R)-3-(2,6-difluoro-3-methylbenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 588947
• 分子式: C16H20F2N2O
• 平均质量: 294.3396064
• 单一同位素质量: 294.15436971
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H20F2N2O/c1-10-3-6-13(17)14(15(10)18)16(21)20-8-11-4-5-12(9-20)19(2)7-11/h3,6,11-12H,4-5,7-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: WBVAQTMQFPJSTH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(2,6-difluoro-3-methylbenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(2,6-difluoro-3-methylbenzoyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(2,6-difluoro-3-methylbenzoyl)-6-methyl-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): -0.022703758
• LogD (pH = 7.4): 1.7457755
• Log P: 2.4872692
• 摩尔折射率: 78.2753 cm^3
• 极化性: 29.106928 Å^3
• 极化表面积: 23.55 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: 0.9
• LOG S: -2.12
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1