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

• ChemBase编号: 388688
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: c1(S(=O)(=O)N[C@H](c2ncccc2C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: C[C@@H](c1ncccc1C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H19N3O4S2/c1-9-4-3-6-18-14(9)10(2)19-25(22,23)16-13(15(20)21)11-5-7-17-8-12(11)24-16/h3-4,6,10,17,19H,5,7-8H2,1-2H3,(H,20,21)/t10-/m0/s1
• InChIKey: NYKDXSHTQYBNFW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[(1S)-1-(3-methylpyridin-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: 2.8312428
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7072865
• LogD (pH = 7.4): -0.7639638
• Log P: -0.6793928
• 摩尔折射率: 94.4448 cm^3
• 极化性: 37.112984 Å^3
• 极化表面积: 108.39 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: 6
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.07
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 4