methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 832977
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(C(=O)c2oc(c(c2)CN(CC)CC)CC)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1C[C@@H](C[C@H]1C(=O)OC)O)CC
• InChI: InChI=1S/C18H28N2O5/c1-5-15-12(10-19(6-2)7-3)8-16(25-15)17(22)20-11-13(21)9-14(20)18(23)24-4/h8,13-14,21H,5-7,9-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: LLUASOUXHGALTC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.793974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8313402
• LogD (pH = 7.4): -0.05721069
• Log P: 0.8025148
• 摩尔折射率: 94.4922 cm^3
• 极化性: 36.13698 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.01
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 8