methyl (2S,4R)-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 327374
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2oc(C#CC(O)(C)C)cc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C17H22N2O5/c1-17(2,22)8-7-12-5-6-14(24-12)15(20)18-11-9-13(16(21)23-4)19(3)10-11/h5-6,11,13,22H,9-10H2,1-4H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: WAGDTERWWYCJPG-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-amido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.490744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0710065
• LogD (pH = 7.4): 0.22859778
• Log P: 0.23413591
• 摩尔折射率: 84.991 cm^3
• 极化性: 33.295444 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: -0.07
• LOG S: -2.89
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 6