methyl (2S,4R)-1-methyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 433845
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: n1(c2nc(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)OC)ccc2)cnnc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C15H18N6O3/c1-20-7-10(6-12(20)15(23)24-2)18-14(22)11-4-3-5-13(19-11)21-8-16-17-9-21/h3-5,8-10,12H,6-7H2,1-2H3,(H,18,22)/t10-,12+/m1/s1
• InChIKey: VRXXSFXRIWUUCK-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[6-(1,2,4-triazol-4-yl)pyridine-2-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.061802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99448025
• LogD (pH = 7.4): -0.59291625
• Log P: -0.58440953
• 摩尔折射率: 97.167 cm^3
• 极化性: 32.353905 Å^3
• 极化表面积: 102.24 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: 7
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.38
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5