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

• ChemBase编号: 397952
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: S(=O)(=O)(c1ccc(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)cc1)N
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H19N3O4S/c1-16-7-10(6-11(16)8-17)15-13(18)9-2-4-12(5-3-9)21(14,19)20/h2-5,10-11,17H,6-8H2,1H3,(H,15,18)(H2,14,19,20)/t10-,11+/m1/s1
• InChIKey: LWYYKSWKXOKQTF-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.952623
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2825994
• LogD (pH = 7.4): -1.5538596
• Log P: -1.0098956
• 摩尔折射率: 78.7392 cm^3
• 极化性: 30.97994 Å^3
• 极化表面积: 112.73 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: 3
• Log P: -0.7
• LOG S: -2.2
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4