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

• ChemBase编号: 838397
• 分子式: C14H20N2O5S2
• 平均质量: 360.449
• 单一同位素质量: 360.08136375
• SMILES: c1(S(=O)(=O)N[C@@H]2[C@@H](O)CCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H20N2O5S2/c17-10-4-2-1-3-9(10)16-23(20,21)14-12(13(18)19)8-5-6-15-7-11(8)22-14/h9-10,15-17H,1-7H2,(H,18,19)/t9-,10-/m0/s1
• InChIKey: ZMNXYSJBKVLEAF-UWVGGRQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839431
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.6089236
• LogD (pH = 7.4): -1.7100064
• Log P: -1.6096206
• 摩尔折射率: 85.3519 cm^3
• 极化性: 33.98887 Å^3
• 极化表面积: 115.73 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: 6
• 质子供体: 4
• Log P: -0.15
• LOG S: -1.7
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 3