3-[2-(2-fluorophenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 555050
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1c(F)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1ccccc1F)CCNCC2
• InChI: InChI=1S/C15H18FN3O2/c16-12-4-2-1-3-11(12)5-10-19-13(20)15(18-14(19)21)6-8-17-9-7-15/h1-4,17H,5-10H2,(H,18,21)
• InChIKey: NKIBJXRAMWLRPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.994606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4180827
• LogD (pH = 7.4): -1.7201834
• Log P: 0.39103344
• 摩尔折射率: 75.723 cm^3
• 极化性: 29.096325 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.6
• LOG S: -2.69
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3