2-{[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 589418
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: S(=O)(=O)(c1c(c2c(s1)CNCC2)C(=O)O)N1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-2-17-13(19)10-4-3-7-18(10)25(22,23)15-12(14(20)21)9-5-6-16-8-11(9)24-15/h10,16H,2-8H2,1H3,(H,17,19)(H,20,21)/t10-/m0/s1
• InChIKey: BJRFMQHJBXQQNS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]sulfonyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-ylsulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({(2S)-2-[(ethylamino)carbonyl]pyrrolidin-1-yl}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 2.8388112
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2403126
• LogD (pH = 7.4): -2.3292642
• Log P: -2.2411177
• 摩尔折射率: 92.7113 cm^3
• 极化性: 36.438034 Å^3
• 极化表面积: 115.81 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: 6
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.65
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4