5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(3-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 368845
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CC(CC)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC(CC(=O)N1CCC(CC1)C1(CC)NC(=O)N(C1=O)CCc1scnc1C)C
• InChI: InChI=1S/C22H34N4O3S/c1-5-15(3)13-19(27)25-10-7-17(8-11-25)22(6-2)20(28)26(21(29)24-22)12-9-18-16(4)23-14-30-18/h14-15,17H,5-13H2,1-4H3,(H,24,29)
• InChIKey: PTSNDHCTHTXKMK-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-methylpentanoyl)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-methylpentanoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(3-methylpentanoyl)-4-piperidinyl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.373637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4671016
• LogD (pH = 7.4): 2.4673805
• Log P: 2.4674304
• 摩尔折射率: 116.9052 cm^3
• 极化性: 45.226482 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: 1.88
• LOG S: -5.36
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6