(2S,4S)-4-amino-1-(dimethylsulfamoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 428960
• 分子式: C9H20N4O3S
• 平均质量: 264.3451
• 单一同位素质量: 264.12561152
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)N(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C9H20N4O3S/c1-4-11-9(14)8-5-7(10)6-13(8)17(15,16)12(2)3/h7-8H,4-6,10H2,1-3H3,(H,11,14)/t7-,8-/m0/s1
• InChIKey: NJTDAZYZYLIIGA-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(dimethylsulfamoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(dimethylsulfamoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(dimethylamino)sulfonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.147733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4156485
• LogD (pH = 7.4): -4.191818
• Log P: -2.4819007
• 摩尔折射率: 64.2422 cm^3
• 极化性: 26.235165 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -3.09
• LOG S: 0.2
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2