3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 433498
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1ccccc1C(F)(F)F)CCNCC2
• InChI: InChI=1S/C16H18F3N3O2/c17-16(18,19)12-4-2-1-3-11(12)5-10-22-13(23)15(21-14(22)24)6-8-20-9-7-15/h1-4,20H,5-10H2,(H,21,24)
• InChIKey: UTMNYEUSWAKHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.434995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6825376
• LogD (pH = 7.4): -0.9807457
• Log P: 0.7818957
• 摩尔折射率: 81.4803 cm^3
• 极化性: 30.55659 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4