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

• ChemBase编号: 313597
• 分子式: C17H18N2O4S2
• 平均质量: 378.46582
• 单一同位素质量: 378.07079907
• SMILES: c1(S(=O)(=O)N[C@H]2[C@@H](C2)c2ccccc2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C17H18N2O4S2/c20-16(21)15-11-6-7-18-9-14(11)24-17(15)25(22,23)19-13-8-12(13)10-4-2-1-3-5-10/h1-5,12-13,18-19H,6-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: LQEXVDMRBLWYFJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394487
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.36894965
• LogD (pH = 7.4): -0.4698014
• Log P: -0.36964893
• 摩尔折射率: 94.754 cm^3
• 极化性: 37.330223 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 3
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4