methyl (2S,4S)-1-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 379185
• 分子式: C12H19N5O3S
• 平均质量: 313.37596
• 单一同位素质量: 313.12086049
• SMILES: n1c([nH]nc1C)SCC(=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)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H19N5O3S/c1-7-13-12(16-15-7)21-6-10(18)14-8-4-9(11(19)20-3)17(2)5-8/h8-9H,4-6H2,1-3H3,(H,14,18)(H,13,15,16)/t8-,9-/m0/s1
• InChIKey: IFYBEXCYAYGDKE-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.309518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46813127
• LogD (pH = 7.4): -0.19072856
• Log P: -0.13547866
• 摩尔折射率: 79.9119 cm^3
• 极化性: 30.54086 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.04
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6