methyl (2S,4R)-1-methyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 560091
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C16H20N4O4/c1-9-4-5-14(24-9)11-7-12(19-18-11)15(21)17-10-6-13(16(22)23-3)20(2)8-10/h4-5,7,10,13H,6,8H2,1-3H3,(H,17,21)(H,18,19)/t10-,13+/m1/s1
• InChIKey: QNAMXBYIZNMMHG-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.691877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.043617457
• LogD (pH = 7.4): 0.33767936
• Log P: 0.367311
• 摩尔折射率: 87.0875 cm^3
• 极化性: 34.058414 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5