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

• ChemBase编号: 579277
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)CO)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)S(=O)(=O)N[C@H]1CN([C@@H](C1)CO)C
• InChI: InChI=1S/C17H28N2O3S/c1-3-4-5-6-14-7-9-17(10-8-14)23(21,22)18-15-11-16(13-20)19(2)12-15/h7-10,15-16,18,20H,3-6,11-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VODQYTCILKEWEL-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.364969
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8147768
• LogD (pH = 7.4): 2.2505267
• Log P: 2.4311602
• 摩尔折射率: 93.106 cm^3
• 极化性: 37.19838 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7