(1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 374120
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: c1(C(F)(F)F)c(cc(CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc1)F
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c1-25-7-6-24-11-14-2-4-15(24)12-23(10-14)9-13-3-5-16(17(19)8-13)18(20,21)22/h3,5,8,14-15H,2,4,6-7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UQUXDDHNAFBSTE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[3-fluoro-4-(trifluoromethyl)benzyl]-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): -0.026407983
• LogD (pH = 7.4): 1.5050905
• Log P: 3.3054233
• 摩尔折射率: 89.7058 cm^3
• 极化性: 33.61832 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6