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

• ChemBase编号: 429147
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-24-8-7-23-12-15-5-6-16(23)13-22(11-15)10-14-3-2-4-17(9-14)25-18(19,20)21/h2-4,9,15-16H,5-8,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: KQCWFEITHIEXOP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(trifluoromethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36105362
• LogD (pH = 7.4): 1.8724679
• Log P: 3.7159843
• 摩尔折射率: 86.586 cm^3
• 极化性: 34.593884 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.18
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7