2-{[(2R)-oxolan-2-ylmethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 527078
• 分子式: C13H18N2O5S2
• 平均质量: 346.42242
• 单一同位素质量: 346.06571369
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NC[C@@H]1OCCC1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C13H18N2O5S2/c16-12(17)11-9-3-4-14-7-10(9)21-13(11)22(18,19)15-6-8-2-1-5-20-8/h8,14-15H,1-7H2,(H,16,17)/t8-/m1/s1
• InChIKey: DICBJEJZGCKUDM-MRVPVSSYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394852
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9147024
• LogD (pH = 7.4): -2.0153847
• Log P: -1.9154035
• 摩尔折射率: 81.2309 cm^3
• 极化性: 32.23679 Å^3
• 极化表面积: 104.73 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: -0.63
• LOG S: -1.19
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 4