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

• ChemBase编号: 851833
• 分子式: C17H18N2O4S2
• 平均质量: 378.46582
• 单一同位素质量: 378.07079907
• SMILES: c1(S(=O)(=O)N2Cc3c(CC2)cccc3)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O4S2/c20-16(21)15-13-5-7-18-9-14(13)24-17(15)25(22,23)19-8-6-11-3-1-2-4-12(11)10-19/h1-4,18H,5-10H2,(H,20,21)
• InChIKey: SIBATLQXOLXKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.838902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.34523228
• LogD (pH = 7.4): -0.433963
• Log P: -0.34604007
• 摩尔折射率: 95.7951 cm^3
• 极化性: 37.325798 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2