4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

• ChemBase编号: 371232
• 分子式: C14H13NO2S
• 平均质量: 259.32352
• 单一同位素质量: 259.06669966
• SMILES: c1(cc(sc1)C(=O)O)c1c2c(CNCC2)ccc1
• Canonical SMILES: OC(=O)c1scc(c1)c1cccc2c1CCNC2
• InChI: InChI=1S/C14H13NO2S/c16-14(17)13-6-10(8-18-13)11-3-1-2-9-7-15-5-4-12(9)11/h1-3,6,8,15H,4-5,7H2,(H,16,17)
• InChIKey: MCOBJWOIKXMDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• IUPAC传统名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid
• 别名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3278084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3153232
• LogD (pH = 7.4): 0.3140694
• Log P: 0.31687266
• 摩尔折射率: 71.8979 cm^3
• 极化性: 28.509531 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2