8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 851169
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)c2nc(nc(c2C)C)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H25F3N4O/c1-4-24-10-17(8-6-14(24)26)7-5-9-25(11-17)15-12(2)13(3)22-16(23-15)18(19,20)21/h4-11H2,1-3H3
• InChIKey: FFMUWUKGCSBEMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6122725
• LogD (pH = 7.4): 3.6124415
• Log P: 3.6124437
• 摩尔折射率: 94.4884 cm^3
• 极化性: 34.354355 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3