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

• ChemBase编号: 345193
• 分子式: C24H36N4O3S
• 平均质量: 460.63264
• 单一同位素质量: 460.25081203
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2C(C2(C)C)(C)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C24H36N4O3S/c1-7-24(20(30)28(21(31)26-24)13-10-17-15(2)25-14-32-17)16-8-11-27(12-9-16)19(29)18-22(3,4)23(18,5)6/h14,16,18H,7-13H2,1-6H3,(H,26,31)
• InChIKey: PHHRCBOXQZQMMO-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)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-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.49003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5443363
• LogD (pH = 7.4): 2.5446277
• Log P: 2.5446668
• 摩尔折射率: 123.9743 cm^3
• 极化性: 48.17635 Å^3

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.22