methyl (2S,4S)-4-(2-hydroxyacetamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 633823
• 分子式: C9H16N2O4
• 平均质量: 216.23434
• 单一同位素质量: 216.111007
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CO)C
• Canonical SMILES: OCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• InChI: InChI=1S/C9H16N2O4/c1-11-4-6(10-8(13)5-12)3-7(11)9(14)15-2/h6-7,12H,3-5H2,1-2H3,(H,10,13)/t6-,7-/m0/s1
• InChIKey: VQTFLRAFCUISJM-BQBZGAKWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(2-hydroxyacetamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(2-hydroxyacetamido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-(glycoloylamino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.530771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3294935
• LogD (pH = 7.4): -1.8331782
• Log P: -1.8211802
• 摩尔折射率: 52.2495 cm^3
• 极化性: 20.808249 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -1.52
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4