N-[(1-methylpyrrolidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide

• ChemBase编号: 599267
• 分子式: C12H19N3O3S2
• 平均质量: 317.42756
• 单一同位素质量: 317.08678348
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H19N3O3S2/c1-15-5-4-10(9-15)7-13-11(16)8-14-20(17,18)12-3-2-6-19-12/h2-3,6,10,14H,4-5,7-9H2,1H3,(H,13,16)
• InChIKey: WKJIKECYMIHBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-2-(thiophene-2-sulfonamido)acetamide
• 别名: N~1~-[(1-methylpyrrolidin-3-yl)methyl]-N~2~-(2-thienylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 8.589696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4813519
• LogD (pH = 7.4): -1.9113839
• Log P: -0.92441946
• 摩尔折射率: 77.7511 cm^3
• 极化性: 31.116014 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.72
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5