5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 325358
• 分子式: C20H30N4O3S2
• 平均质量: 438.6072
• 单一同位素质量: 438.17593284
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCSC)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C
• InChI: InChI=1S/C20H30N4O3S2/c1-4-20(15-5-9-23(10-6-15)17(25)8-12-28-3)18(26)24(19(27)22-20)11-7-16-14(2)21-13-29-16/h13,15H,4-12H2,1-3H3,(H,22,27)
• InChIKey: PNZIHOAPWXHZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.265089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6485528
• LogD (pH = 7.4): 1.6488186
• Log P: 1.6488813
• 摩尔折射率: 115.6089 cm^3
• 极化性: 44.62636 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -5.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6