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

• ChemBase编号: 496950
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccccc1OC
• InChI: InChI=1S/C13H20N2O4S/c1-15-8-10(7-11(15)9-16)14-20(17,18)13-6-4-3-5-12(13)19-2/h3-6,10-11,14,16H,7-9H2,1-2H3/t10-,11+/m1/s1
• InChIKey: GGSWRZCDFWPZGR-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5428092
• LogD (pH = 7.4): -0.1705363
• Log P: -0.018207168
• 摩尔折射率: 76.124 cm^3
• 极化性: 30.630537 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -0.77
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4