4-[(2-hydroxyethyl)sulfamoyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide

• ChemBase编号: 732154
• 分子式: C15H23N3O5S
• 平均质量: 357.42522
• 单一同位素质量: 357.13584185
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• InChI: InChI=1S/C15H23N3O5S/c1-18-9-12(8-13(18)10-20)17-15(21)11-2-4-14(5-3-11)24(22,23)16-6-7-19/h2-5,12-13,16,19-20H,6-10H2,1H3,(H,17,21)/t12-,13+/m1/s1
• InChIKey: ROEYQADBUAXPNF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfamoyl]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]benzamide
• 别名: 4-{[(2-hydroxyethyl)amino]sulfonyl}-N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.894007
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.7483447
• LogD (pH = 7.4): -2.0199182
• Log P: -1.4763216
• 摩尔折射率: 89.9282 cm^3
• 极化性: 35.30337 Å^3
• 极化表面积: 118.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 4
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 118.97 Å^2