1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 645192
• 分子式: C14H22F4N2O2
• 平均质量: 326.3302928
• 单一同位素质量: 326.16174083
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C14H22F4N2O2/c1-19-5-2-13(9-19)3-6-20(7-4-13)11(21)8-22-10-14(17,18)12(15)16/h12H,2-10H2,1H3
• InChIKey: NXCQKVLFTMYYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• 别名: 2-methyl-8-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.813114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5718632
• LogD (pH = 7.4): -1.2534665
• Log P: 0.80179554
• 摩尔折射率: 72.8767 cm^3
• 极化性: 27.703196 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4