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

• ChemBase编号: 327277
• 分子式: C17H22N4O4S2
• 平均质量: 410.51098
• 单一同位素质量: 410.1082472
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)OCCCC)CCc2cc1
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O4S2/c1-3-4-9-25-17(22)21-8-7-13-5-6-15(10-14(13)11-21)27(23,24)20-16-19-18-12(2)26-16/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,19,20)
• InChIKey: UQDMCFPPBIWCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• IUPAC传统名: butyl 7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• 别名: butyl 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): 2.1635594
• LogD (pH = 7.4): 1.554244
• Log P: 2.1946416
• 摩尔折射率: 103.7561 cm^3
• 极化性: 39.89209 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.28
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6