ethyl 3-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase编号: 755603
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: c1(c(NC(=O)N2C[C@@H]([C@H](CC2)CO)O)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CC[C@@H]([C@H](C1)O)CO)cccc2
• InChI: InChI=1S/C18H22N2O5S/c1-2-25-17(23)16-15(12-5-3-4-6-14(12)26-16)19-18(24)20-8-7-11(10-21)13(22)9-20/h3-6,11,13,21-22H,2,7-10H2,1H3,(H,19,24)/t11-,13+/m1/s1
• InChIKey: HRGQLQUYEMPTAY-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC传统名: ethyl 3-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonylamino]-1-benzothiophene-2-carboxylate
• 别名: ethyl 3-({[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.944509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0888238
• LogD (pH = 7.4): 2.0887077
• Log P: 2.0888255
• 摩尔折射率: 99.0942 cm^3
• 极化性: 38.56338 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: 3.24
• LOG S: -4.73
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5