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

• ChemBase编号: 676459
• 分子式: C15H20F2N2O
• 平均质量: 282.3289064
• 单一同位素质量: 282.15436971
• SMILES: c1(CN2C[C@@H]3CC[C@H]2CNC3)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CNC[C@@H]1CC2)F)F
• InChI: InChI=1S/C15H20F2N2O/c1-20-14-5-4-13(16)15(17)12(14)9-19-8-10-2-3-11(19)7-18-6-10/h4-5,10-11,18H,2-3,6-9H2,1H3/t10-,11+/m1/s1
• InChIKey: NAIJJXMIPCPIHA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-(2,3-difluoro-6-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1746054
• LogD (pH = 7.4): -0.5716212
• Log P: 2.076533
• 摩尔折射率: 74.0735 cm^3
• 极化性: 28.516214 Å^3
• 极化表面积: 24.5 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: 1
• Log P: 2.16
• LOG S: -2.1
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 3