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

• ChemBase编号: 781736
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(c(ccc3OC)F)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)F)F
• InChI: InChI=1S/C20H26F2N2O2/c1-26-18-8-7-17(21)19(22)16(18)12-23-9-13-5-6-15(23)11-24(10-13)20(25)14-3-2-4-14/h7-8,13-15H,2-6,9-12H2,1H3/t13-,15-/m1/s1
• InChIKey: HZJRXCAJHIXAHH-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-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: 0
• LogD (pH = 5.5): 1.8939332
• LogD (pH = 7.4): 2.8621466
• Log P: 2.91084
• 摩尔折射率: 95.6396 cm^3
• 极化性: 36.70102 Å^3
• 极化表面积: 32.78 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: 2.89
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4