2-cyclobutanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 847865
• 分子式: C17H20N4O3S2
• 平均质量: 392.4957
• 单一同位素质量: 392.09768252
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C3CCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)C1CCC1
• InChI: InChI=1S/C17H20N4O3S2/c1-11-18-19-17(25-11)20-26(23,24)15-6-5-12-7-8-21(10-14(12)9-15)16(22)13-3-2-4-13/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,19,20)
• InChIKey: AYPSDAWNPSRMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-cyclobutanecarbonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclobutylcarbonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5729685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4447346
• LogD (pH = 7.4): 0.83542216
• Log P: 1.4758164
• 摩尔折射率: 100.2591 cm^3
• 极化性: 38.442944 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.5
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3