7-(2-methoxyethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 562752
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1c(CN2CC3(CN(CCC3)CCOC)CC2)cccc1)(F)(F)F
• Canonical SMILES: COCCN1CCCC2(C1)CCN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c1-25-12-11-23-9-4-7-18(14-23)8-10-24(15-18)13-16-5-2-3-6-17(16)19(20,21)22/h2-3,5-6H,4,7-15H2,1H3
• InChIKey: ZOOMWBZDPDNZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-methoxyethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-methoxyethyl)-2-[2-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4780909
• LogD (pH = 7.4): 1.1136473
• Log P: 3.2932978
• 摩尔折射率: 94.3995 cm^3
• 极化性: 35.67825 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: 3.97
• LOG S: -1.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4