methyl (2S,4R)-1-methyl-4-(1-methyl-1H-imidazole-4-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase编号: 363689
• 分子式: C11H18N4O4S
• 平均质量: 302.35002
• 单一同位素质量: 302.10487608
• SMILES: S(=O)(=O)(c1ncn(c1)C)N[C@@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C11H18N4O4S/c1-14-6-10(12-7-14)20(17,18)13-8-4-9(11(16)19-3)15(2)5-8/h6-9,13H,4-5H2,1-3H3/t8-,9+/m1/s1
• InChIKey: HRSPIGZPUGJCQU-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(1-methyl-1H-imidazole-4-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(1-methylimidazole-4-sulfonamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.667876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82214403
• LogD (pH = 7.4): -0.71690404
• Log P: -0.69470376
• 摩尔折射率: 72.4623 cm^3
• 极化性: 28.790285 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.69
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4