2-(2,4-difluorophenoxy)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 824894
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N2O3/c1-24-7-6-21-9-13-2-4-15(21)11-22(10-13)18(23)12-25-17-5-3-14(19)8-16(17)20/h3,5,8,13,15H,2,4,6-7,9-12H2,1H3/t13-,15-/m1/s1
• InChIKey: KUSVUDZHFXCFIM-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenoxy)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenoxy)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,4-difluorophenoxy)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 89.5692 cm^3
• 极化性: 34.499847 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.56443
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1170574
• LogD (pH = 7.4): 0.6553221
• Log P: 1.5896015

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.22