ethyl 5-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 757405
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C(c2sc(C(=O)N)cc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C16H20N4O4S/c1-2-24-15(22)13-9(18-16(23)19-13)8-20-7-3-4-10(20)11-5-6-12(25-11)14(17)21/h5-6,10H,2-4,7-8H2,1H3,(H2,17,21)(H2,18,19,23)
• InChIKey: VDFRPPSXVVEYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[2-(5-carbamoylthiophen-2-yl)pyrrolidin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-({2-[5-(aminocarbonyl)-2-thienyl]-1-pyrrolidinyl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.847972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28356177
• LogD (pH = 7.4): 0.9122063
• Log P: 0.9456947
• 摩尔折射率: 93.8334 cm^3
• 极化性: 35.156918 Å^3
• 极化表面积: 113.76 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: 5
• 质子供体: 3
• Log P: 1.43
• LOG S: -3.08
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 7