5-methyl-5-(piperidin-4-yl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 843610
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c(nns1)C(C)C
• Canonical SMILES: O=C1NC(C(=O)N1Cc1snnc1C(C)C)(C)C1CCNCC1
• InChI: InChI=1S/C15H23N5O2S/c1-9(2)12-11(23-19-18-12)8-20-13(21)15(3,17-14(20)22)10-4-6-16-7-5-10/h9-10,16H,4-8H2,1-3H3,(H,17,22)
• InChIKey: MZFFKKISDBFRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-4-yl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.067951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8780189
• LogD (pH = 7.4): -1.2078267
• Log P: 0.9811855
• 摩尔折射率: 87.8634 cm^3
• 极化性: 33.682617 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4