methyl (2S,4R)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 461590
• 分子式: C16H19N3O6
• 平均质量: 349.33856
• 单一同位素质量: 349.12738534
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCCc1nc(no1)c1occc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCCc1onc(n1)c1ccco1)O
• InChI: InChI=1S/C16H19N3O6/c1-23-16(22)11-8-10(20)9-19(11)14(21)6-2-5-13-17-15(18-25-13)12-4-3-7-24-12/h3-4,7,10-11,20H,2,5-6,8-9H2,1H3/t10-,11+/m1/s1
• InChIKey: PEZNSJVXNGNDBF-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36038193
• LogD (pH = 7.4): 0.36038196
• Log P: 0.360382
• 摩尔折射率: 95.4846 cm^3
• 极化性: 33.050724 Å^3
• 极化表面积: 118.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.14
• 极化表面积: 118.9 Å^2
• 可自由旋转的化学键: 7