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

• ChemBase编号: 592764
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)CC(=O)NCc1oc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(o1)CNC(=O)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C16H22N2O5/c1-22-16(21)14-5-4-13(23-14)8-17-15(20)9-18-10-2-3-11(18)7-12(19)6-10/h4-5,10-12,19H,2-3,6-9H2,1H3,(H,17,20)/t10-,11+,12+
• InChIKey: HAFXRGPNDYLDQF-GDNZZTSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.960913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2567036
• LogD (pH = 7.4): -0.66364217
• Log P: -0.36352473
• 摩尔折射率: 82.3036 cm^3
• 极化性: 32.021133 Å^3
• 极化表面积: 92.01 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.78
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6