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

• ChemBase编号: 402640
• 分子式: C22H30N4O2S2
• 平均质量: 446.6292
• 单一同位素质量: 446.18101822
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(ccs2)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C22H30N4O2S2/c1-4-22(17-5-9-25(10-6-17)13-19-15(2)8-12-29-19)20(27)26(21(28)24-22)11-7-18-16(3)23-14-30-18/h8,12,14,17H,4-7,9-11,13H2,1-3H3,(H,24,28)
• InChIKey: MYZAQNOIQRYLOU-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-methylthiophen-2-yl)methyl]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-methylthiophen-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.426319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2875077
• LogD (pH = 7.4): 1.8555167
• Log P: 3.5146196
• 摩尔折射率: 120.8002 cm^3
• 极化性: 46.327858 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6