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

• ChemBase编号: 785592
• 分子式: C19H25F5N2
• 平均质量: 376.407216
• 单一同位素质量: 376.19378991
• SMILES: C(F)(F)(F)CCCN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1F)CN1CCCC2(C1)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H25F5N2/c20-16-4-3-15(11-17(16)21)12-26-9-1-5-18(14-26)7-10-25(13-18)8-2-6-19(22,23)24/h3-4,11H,1-2,5-10,12-14H2
• InChIKey: HUWLHXSDVNBFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(3,4-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): -0.099950425
• LogD (pH = 7.4): 2.2113411
• Log P: 4.2618895
• 摩尔折射率: 92.472 cm^3
• 极化性: 34.487362 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: -4.0
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6