2-ethyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667414
• 分子式: C16H24F4N2O3
• 平均质量: 368.3669728
• 单一同位素质量: 368.17230552
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)COCC(C(F)F)(F)F)CCC1=O
• InChI: InChI=1S/C16H24F4N2O3/c1-2-21-9-15(6-4-12(21)23)5-3-7-22(10-15)13(24)8-25-11-16(19,20)14(17)18/h14H,2-11H2,1H3
• InChIKey: FUKLWSNAHPZPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(2,2,3,3-tetrafluoropropoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.80788
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80717933
• LogD (pH = 7.4): 0.80717945
• Log P: 0.80717945
• 摩尔折射率: 81.6978 cm^3
• 极化性: 31.14458 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6