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

• ChemBase编号: 545335
• 分子式: C12H16Cl2N2O3S
• 平均质量: 339.23804
• 单一同位素质量: 338.02586874
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H16Cl2N2O3S/c1-16-6-9(5-10(16)7-17)15-20(18,19)12-4-8(13)2-3-11(12)14/h2-4,9-10,15,17H,5-7H2,1H3/t9-,10+/m1/s1
• InChIKey: MWGYUNHGBXFAJW-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.387933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1377364
• LogD (pH = 7.4): 1.1703755
• Log P: 1.1750547
• 摩尔折射率: 79.2704 cm^3
• 极化性: 31.964024 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: 2.28
• LOG S: -2.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3