N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 513488
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)CO)Cc1ccc(cc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C14H22N2O3S/c1-11-3-5-12(6-4-11)10-20(18,19)15-13-7-14(9-17)16(2)8-13/h3-6,13-15,17H,7-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KGHMXJWQZZJWGX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.337954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4133878
• LogD (pH = 7.4): 0.14531548
• Log P: 0.41502172
• 摩尔折射率: 79.2894 cm^3
• 极化性: 31.71847 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4