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

• ChemBase编号: 765350
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H23N3O4S2/c1-18-8-2-3-10(18)4-7-17-24(21,22)15-13(14(19)20)11-5-6-16-9-12(11)23-15/h10,16-17H,2-9H2,1H3,(H,19,20)
• InChIKey: VDWQDDUAULXUQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7783704
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.25491
• LogD (pH = 7.4): -2.5437934
• Log P: -2.277748
• 摩尔折射率: 93.0719 cm^3
• 极化性: 36.664375 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.16
• LOG S: -2.06
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5