2-(3,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 559736
• 分子式: C15H17F3N2O
• 平均质量: 298.3034896
• 单一同位素质量: 298.12929783
• SMILES: N1(C(=O)c2cc(c(c(c2)F)F)F)CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1cc(F)c(c(c1)F)F)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H17F3N2O/c16-11-6-10(7-12(17)13(11)18)14(21)20-5-3-15(9-20)2-1-4-19-8-15/h6-7,19H,1-5,8-9H2
• InChIKey: VVLXBDREXVJZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-(3,4,5-trifluorobenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3602856
• LogD (pH = 7.4): -0.7454864
• Log P: 1.8640784
• 摩尔折射率: 73.0659 cm^3
• 极化性: 27.122398 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1