methyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

• ChemBase编号: 414966
• 分子式: C14H16N4O4S2
• 平均质量: 368.43124
• 单一同位素质量: 368.06129701
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)OC)CCc2cc1
• Canonical SMILES: COC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C14H16N4O4S2/c1-9-15-16-13(23-9)17-24(20,21)12-4-3-10-5-6-18(14(19)22-2)8-11(10)7-12/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
• InChIKey: YSUWRHTYFQCOFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: methyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: methyl 7-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}-3,4-dihydroisoquinoline-2(1H)-carboxylate

理论计算性质

JChem

• Acid pKa: 6.572961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8396604
• LogD (pH = 7.4): 0.23034498
• Log P: 0.8707427
• 摩尔折射率: 89.8825 cm^3
• 极化性: 34.4205 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.61
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 3