methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate

• ChemBase编号: 527213
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(c(NC(=O)CCN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1NC(=O)CCN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C16H22N2O4S/c1-22-16(21)15-13(5-7-23-15)17-14(20)4-6-18-10-2-3-11(18)9-12(19)8-10/h5,7,10-12,19H,2-4,6,8-9H2,1H3,(H,17,20)/t10-,11+,12+
• InChIKey: RZQZYAIFFNTEPZ-GDNZZTSVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-{3-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]propanamido}thiophene-2-carboxylate
• 别名: methyl 3-({3-[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]propanoyl}amino)thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.749698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5179855
• LogD (pH = 7.4): 0.0020367473
• Log P: 1.7492169
• 摩尔折射率: 88.5703 cm^3
• 极化性: 33.801746 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.61
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6