2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 517847
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: c1(S(=O)(=O)N[C@@H]2C[C@H](N(C2)C)CO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H21N3O5S2/c1-17-6-8(4-9(17)7-18)16-24(21,22)14-12(13(19)20)10-2-3-15-5-11(10)23-14/h8-9,15-16,18H,2-7H2,1H3,(H,19,20)/t8-,9+/m1/s1
• InChIKey: ZETUYKSSEZOEOW-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5808856
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.2468867
• LogD (pH = 7.4): -3.1710887
• Log P: -3.2163022
• 摩尔折射率: 89.5244 cm^3
• 极化性: 35.5168 Å^3
• 极化表面积: 118.97 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: 7
• 质子供体: 4
• Log P: -0.57
• LOG S: -1.45
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 4