7-[(2,3-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 400202
• 分子式: C19H25F5N2
• 平均质量: 376.407216
• 单一同位素质量: 376.19378991
• SMILES: c1(c(c(F)ccc1)F)CN1CC2(CN(CC2)CCCC(F)(F)F)CCC1
• Canonical SMILES: Fc1c(cccc1F)CN1CCCC2(C1)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H25F5N2/c20-16-5-1-4-15(17(16)21)12-26-10-2-6-18(14-26)8-11-25(13-18)9-3-7-19(22,23)24/h1,4-5H,2-3,6-14H2
• InChIKey: CSMYDDSVSPXKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.06718749
• LogD (pH = 7.4): 2.2781231
• Log P: 4.2618895
• 摩尔折射率: 92.472 cm^3
• 极化性: 34.487225 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.83
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5