2-(1,2,3,6-tetrahydropyridine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 515470
• 分子式: C13H16N2O4S2
• 平均质量: 328.40714
• 单一同位素质量: 328.055149
• SMILES: c1(S(=O)(=O)N2CC=CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCC=CC1
• InChI: InChI=1S/C13H16N2O4S2/c16-12(17)11-9-4-5-14-8-10(9)20-13(11)21(18,19)15-6-2-1-3-7-15/h1-2,14H,3-8H2,(H,16,17)
• InChIKey: HPEJCCFBEMEQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2,3,6-tetrahydropyridine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(3,6-dihydro-2H-pyridine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-(3,6-dihydropyridin-1(2H)-ylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8389075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4652421
• LogD (pH = 7.4): -1.5539557
• Log P: -1.4660501
• 摩尔折射率: 80.9775 cm^3
• 极化性: 31.235123 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.1
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2