methyl (2S,4R)-4-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 493359
• 分子式: C11H15N3O4S2
• 平均质量: 317.3845
• 单一同位素质量: 317.05039798
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CSc1sc(nn1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CSc1nnc(s1)C)O
• InChI: InChI=1S/C11H15N3O4S2/c1-6-12-13-11(20-6)19-5-9(16)14-4-7(15)3-8(14)10(17)18-2/h7-8,15H,3-5H2,1-2H3/t7-,8+/m1/s1
• InChIKey: UEPVEVXITUXLHA-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91518605
• LogD (pH = 7.4): -0.91518384
• Log P: -0.9151838
• 摩尔折射率: 75.3678 cm^3
• 极化性: 28.9074 Å^3
• 极化表面积: 92.62 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: 1
• Log P: -0.49
• LOG S: -2.41
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 5