2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 794759
• 分子式: C15H20N2O4S2
• 平均质量: 356.4603
• 单一同位素质量: 356.08644913
• SMILES: c1(S(=O)(=O)N[C@H]2[C@H]3C[C@@H](C2)CC3)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C15H20N2O4S2/c18-14(19)13-10-3-4-16-7-12(10)22-15(13)23(20,21)17-11-6-8-1-2-9(11)5-8/h8-9,11,16-17H,1-7H2,(H,18,19)/t8-,9+,11+/m0/s1
• InChIKey: BFQZJRYJMHUOQU-IQJOONFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7903232
• LogD (pH = 7.4): -0.8911344
• Log P: -0.7910229
• 摩尔折射率: 86.6074 cm^3
• 极化性: 34.425728 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.28
• LOG S: -2.89
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3