methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 827723
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)C)C(=O)OC)c(nns1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1snnc1CC
• InChI: InChI=1S/C12H18N4O3S/c1-4-8-10(20-15-14-8)11(17)13-7-5-9(12(18)19-3)16(2)6-7/h7,9H,4-6H2,1-3H3,(H,13,17)/t7-,9-/m0/s1
• InChIKey: XMEOMOXRTIBCJQ-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-ethyl-1,2,3-thiadiazole-5-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.571707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30292243
• LogD (pH = 7.4): 0.40164638
• Log P: 0.40332526
• 摩尔折射率: 74.5183 cm^3
• 极化性: 28.313288 Å^3
• 极化表面积: 84.42 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: 0.32
• LOG S: -2.96
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5