4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 554113
• 分子式: C11H14F3N3O2S
• 平均质量: 309.3079696
• 单一同位素质量: 309.07588236
• SMILES: S1(=O)(=O)CCN(c2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCS(=O)(=O)CC1)(F)F
• InChI: InChI=1S/C11H14F3N3O2S/c12-11(13,14)3-1-9-2-4-15-10(16-9)17-5-7-20(18,19)8-6-17/h2,4H,1,3,5-8H2
• InChIKey: HCKZYWXSHUJLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9542549
• LogD (pH = 7.4): 0.96343994
• Log P: 0.9635584
• 摩尔折射率: 67.3014 cm^3
• 极化性: 25.482418 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.07
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3