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

• ChemBase编号: 477424
• 分子式: C17H23N5O3S2
• 平均质量: 409.52622
• 单一同位素质量: 409.12423162
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)NC(C)(C)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1nnc(s1)C)NC(C)(C)C
• InChI: InChI=1S/C17H23N5O3S2/c1-11-19-20-15(26-11)21-27(24,25)14-6-5-12-7-8-22(10-13(12)9-14)16(23)18-17(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,18,23)(H,20,21)
• InChIKey: NXMMXTNULPMYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.572964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1644596
• LogD (pH = 7.4): 0.5551454
• Log P: 1.1955417
• 摩尔折射率: 105.6379 cm^3
• 极化性: 40.312634 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 2.05
• LOG S: -3.94
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 3