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

• ChemBase编号: 409227
• 分子式: C16H24N2O4S2
• 平均质量: 372.50276
• 单一同位素质量: 372.11774926
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1C(CCC1)CCCC
• Canonical SMILES: CCCCC1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C16H24N2O4S2/c1-2-3-5-11-6-4-9-18(11)24(21,22)16-14(15(19)20)12-7-8-17-10-13(12)23-16/h11,17H,2-10H2,1H3,(H,19,20)
• InChIKey: PSTADLAMVDBFDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12443771
• LogD (pH = 7.4): 0.035753734
• Log P: 0.12362933
• 摩尔折射率: 93.5587 cm^3
• 极化性: 36.962734 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5