2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 551449
• 分子式: C15H21N3O5S2
• 平均质量: 387.47434
• 单一同位素质量: 387.09226279
• SMILES: c1(S(=O)(=O)N2CCN(C(=O)C)CCC2)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(=O)N1CCCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H21N3O5S2/c1-10(19)17-5-2-6-18(8-7-17)25(22,23)15-13(14(20)21)11-3-4-16-9-12(11)24-15/h16H,2-9H2,1H3,(H,20,21)
• InChIKey: RKOYLNRTXZQVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-acetyl-1,4-diazepan-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• 极化性: 36.438046 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.838991
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9756217
• LogD (pH = 7.4): -3.064236
• Log P: -2.9764311
• 摩尔折射率: 93.0596 cm^3

Provided by Chembridge

• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: -3.03