2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 507998
• 分子式: C14H22F4N2O
• 平均质量: 310.3308928
• 单一同位素质量: 310.16682621
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(C(F)F)(F)F)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)CCC(C(F)F)(F)F
• InChI: InChI=1S/C14H22F4N2O/c1-2-20-10-13(9-11(20)21)3-6-19(7-4-13)8-5-14(17,18)12(15)16/h12H,2-10H2,1H3
• InChIKey: UNFRPRHQXQXWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-(3,3,4,4-tetrafluorobutyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.417349
• LogD (pH = 7.4): 0.3403042
• Log P: 1.4242337
• 摩尔折射率: 70.978 cm^3
• 极化性: 26.922817 Å^3
• 极化表面积: 23.55 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: 2.01
• LOG S: -3.18
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5