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

• ChemBase编号: 492598
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: N1(Cc2cc(C(F)(F)F)ccc2F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H24F4N2O/c1-25-7-6-24-10-13-2-4-16(24)12-23(9-13)11-14-8-15(18(20,21)22)3-5-17(14)19/h3,5,8,13,16H,2,4,6-7,9-12H2,1H3/t13-,16+/m0/s1
• InChIKey: LODLSTKYJIBHCH-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[2-fluoro-5-(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): 0.054465912
• LogD (pH = 7.4): 1.6448241
• Log P: 3.3054233
• 摩尔折射率: 89.7058 cm^3
• 极化性: 33.618607 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: 2.57
• LOG S: -3.01
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6