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

• ChemBase编号: 858342
• 分子式: C16H20N4O4S2
• 平均质量: 396.4844
• 单一同位素质量: 396.09259714
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)OC(C)C)CCc2cc1
• Canonical SMILES: CC(OC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)C
• InChI: InChI=1S/C16H20N4O4S2/c1-10(2)24-16(21)20-7-6-12-4-5-14(8-13(12)9-20)26(22,23)19-15-18-17-11(3)25-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
• InChIKey: PQIGEHCEPJXALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: isopropyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: isopropyl 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): 1.6130434
• LogD (pH = 7.4): 1.0037279
• Log P: 1.6441257
• 摩尔折射率: 99.0499 cm^3
• 极化性: 38.066444 Å^3
• 极化表面积: 101.49 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: 1
• Log P: 1.73
• LOG S: -3.57
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4