methyl (2S,4S)-4-(5-hydroxypyrazine-2-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 343640
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ncc(nc2)O)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C12H16N4O4/c1-16-6-7(3-9(16)12(19)20-2)15-11(18)8-4-14-10(17)5-13-8/h4-5,7,9H,3,6H2,1-2H3,(H,14,17)(H,15,18)/t7-,9-/m0/s1
• InChIKey: KHKDRIYCPJFLGM-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(5-hydroxypyrazine-2-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(5-hydroxypyrazine-2-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(5-hydroxypyrazin-2-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.708748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2544672
• LogD (pH = 7.4): -0.91706866
• Log P: -0.9083601
• 摩尔折射率: 68.8264 cm^3
• 极化性: 26.578878 Å^3
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.82
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4