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

• ChemBase编号: 842039
• 分子式: C15H22N2O5S2
• 平均质量: 374.47558
• 单一同位素质量: 374.09701381
• SMILES: c1(S(=O)(=O)N[C@H]2[C@@H](COC)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H22N2O5S2/c1-22-8-9-3-2-4-11(9)17-24(20,21)15-13(14(18)19)10-5-6-16-7-12(10)23-15/h9,11,16-17H,2-8H2,1H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: TWECSUXGLCFRDB-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394513
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3656118
• LogD (pH = 7.4): -1.4664316
• Log P: -1.3663113
• 摩尔折射率: 90.4421 cm^3
• 极化性: 35.878567 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.28
• LOG S: -2.17
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 5