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

• ChemBase编号: 694377
• 分子式: C20H27F3N2
• 平均质量: 352.4369896
• 单一同位素质量: 352.21263353
• SMILES: C(c1c(CN2CC3(CN(CC4CC4)CCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCC2(C1)CCCN(C2)CC1CC1)(F)F
• InChI: InChI=1S/C20H27F3N2/c21-20(22,23)18-5-2-1-4-17(18)13-25-11-9-19(15-25)8-3-10-24(14-19)12-16-6-7-16/h1-2,4-5,16H,3,6-15H2
• InChIKey: AHYINEREZOIBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[2-(trifluoromethyl)benzyl]-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): -0.79365456
• LogD (pH = 7.4): 1.2401246
• Log P: 4.1208506
• 摩尔折射率: 95.298 cm^3
• 极化性: 36.06481 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.75
• LOG S: -2.97
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4