4-{7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-4-oxobutanamide

• ChemBase编号: 790727
• 分子式: C16H19N5O4S2
• 平均质量: 409.48316
• 单一同位素质量: 409.08784611
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)CCC(=O)N)CCc2cc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H19N5O4S2/c1-10-18-19-16(26-10)20-27(24,25)13-3-2-11-6-7-21(9-12(11)8-13)15(23)5-4-14(17)22/h2-3,8H,4-7,9H2,1H3,(H2,17,22)(H,19,20)
• InChIKey: PSTIKPWJLOWDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-4-oxobutanamide
• IUPAC传统名: 4-{7-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-3,4-dihydro-1H-isoquinolin-2-yl}-4-oxobutanamide
• 别名: 4-[7-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 6.5729685
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7617101
• LogD (pH = 7.4): -1.3710226
• Log P: -0.7306283
• 摩尔折射率: 100.9744 cm^3
• 极化性: 38.623283 Å^3
• 极化表面积: 135.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -3.16
• 极化表面积: 135.35 Å^2
• 可自由旋转的化学键: 5