methyl (2S,4S)-4-[(dimethylsulfamoyl)amino]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 518062
• 分子式: C9H19N3O4S
• 平均质量: 265.32986
• 单一同位素质量: 265.1096271
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)N(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C9H19N3O4S/c1-11(2)17(14,15)10-7-5-8(9(13)16-4)12(3)6-7/h7-8,10H,5-6H2,1-4H3/t7-,8-/m0/s1
• InChIKey: RUWYVKAXKZGRCO-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[(dimethylsulfamoyl)amino]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[(dimethylsulfamoyl)amino]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(dimethylamino)sulfonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.028778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7051513
• LogD (pH = 7.4): -1.5206344
• Log P: -1.5175956
• 摩尔折射率: 62.7164 cm^3
• 极化性: 25.817326 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.2
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3