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

• ChemBase编号: 644980
• 分子式: C11H18N2O3S2
• 平均质量: 290.40222
• 单一同位素质量: 290.07588445
• SMILES: S(=O)(=O)(c1c(ccs1)C)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1sccc1C
• InChI: InChI=1S/C11H18N2O3S2/c1-8-3-4-17-11(8)18(15,16)12-9-5-10(7-14)13(2)6-9/h3-4,9-10,12,14H,5-7H2,1-2H3/t9-,10+/m1/s1
• InChIKey: LZNJXNDPJNRPGO-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.144123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6809351
• LogD (pH = 7.4): 0.5030018
• Log P: 0.5993234
• 摩尔折射率: 70.9677 cm^3
• 极化性: 28.588709 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3