ethyl 3-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase编号: 588743
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: c1(c(NC(=O)N2CC(CC2)(O)CO)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CCC(C1)(O)CO)cccc2
• InChI: InChI=1S/C17H20N2O5S/c1-2-24-15(21)14-13(11-5-3-4-6-12(11)25-14)18-16(22)19-8-7-17(23,9-19)10-20/h3-6,20,23H,2,7-10H2,1H3,(H,18,22)
• InChIKey: UULHAQGCZKATNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC传统名: ethyl 3-[3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonylamino]-1-benzothiophene-2-carboxylate
• 别名: ethyl 3-({[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.942069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.835277
• LogD (pH = 7.4): 1.83516
• Log P: 1.8352785
• 摩尔折射率: 94.33 cm^3
• 极化性: 36.730618 Å^3
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.28
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5