N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase编号: 730177
• 分子式: C13H18N4O3S2
• 平均质量: 342.43702
• 单一同位素质量: 342.08203246
• SMILES: S(=O)(=O)(c1c2c(nsn2)ccc1C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1c(C)ccc2c1nsn2
• InChI: InChI=1S/C13H18N4O3S2/c1-8-3-4-11-12(15-21-14-11)13(8)22(19,20)16-9-5-10(7-18)17(2)6-9/h3-4,9-10,16,18H,5-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: DQTANRCSDSERLH-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.1274
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8785584
• LogD (pH = 7.4): 0.5874947
• Log P: 0.70851123
• 摩尔折射率: 85.1844 cm^3
• 极化性: 34.365696 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.7
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 3