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

• ChemBase编号: 561598
• 分子式: C14H20N2O4S2
• 平均质量: 344.4496
• 单一同位素质量: 344.08644913
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](CC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CC[C@@H](N1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H20N2O4S2/c1-8-3-4-9(2)16(8)22(19,20)14-12(13(17)18)10-5-6-15-7-11(10)21-14/h8-9,15H,3-7H2,1-2H3,(H,17,18)/t8-,9+
• InChIKey: YREBUYAIMWOEOA-DTORHVGOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8388686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8706459
• LogD (pH = 7.4): -0.95942146
• Log P: -0.87145305
• 摩尔折射率: 84.2515 cm^3
• 极化性: 33.30948 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: 1.16
• LOG S: -2.7
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2