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

• ChemBase编号: 722593
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)Cc2c(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)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H24F2N2O2/c1-24-7-6-21-10-13-2-5-16(21)12-22(11-13)18(23)8-14-3-4-15(19)9-17(14)20/h3-4,9,13,16H,2,5-8,10-12H2,1H3/t13-,16-/m1/s1
• InChIKey: FKUBHHYXHNWXDZ-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-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-difluorophenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,4-difluorophenyl)acetyl]-6-(2-methoxyethyl)-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): -0.88741714
• LogD (pH = 7.4): 0.8772394
• Log P: 1.9070377
• 摩尔折射率: 88.329 cm^3
• 极化性: 33.773876 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.39
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5