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

• ChemBase编号: 489794
• 分子式: C14H19N3O5S2
• 平均质量: 373.44776
• 单一同位素质量: 373.07661272
• SMILES: c1(S(=O)(=O)N[C@@H]2C(=O)NCCCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: O=C1NCCCC[C@@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C14H19N3O5S2/c18-12-9(3-1-2-5-16-12)17-24(21,22)14-11(13(19)20)8-4-6-15-7-10(8)23-14/h9,15,17H,1-7H2,(H,16,18)(H,19,20)/t9-/m0/s1
• InChIKey: RNUHGEGHCSRDGM-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8393478
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.3762496
• LogD (pH = 7.4): -2.478134
• Log P: -2.3769383
• 摩尔折射率: 87.667 cm^3
• 极化性: 34.6189 Å^3
• 极化表面积: 124.6 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: -1.61
• LOG S: -1.86
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 3