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

• ChemBase编号: 831315
• 分子式: C15H21N7O3S
• 平均质量: 379.43734
• 单一同位素质量: 379.14265857
• SMILES: S(=O)(=O)(Nc1nn[nH]n1)c1cc2CN(C(=O)NC(C)(C)C)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1n[nH]nn1)NC(C)(C)C
• InChI: InChI=1S/C15H21N7O3S/c1-15(2,3)16-14(23)22-7-6-10-4-5-12(8-11(10)9-22)26(24,25)19-13-17-20-21-18-13/h4-5,8H,6-7,9H2,1-3H3,(H,16,23)(H2,17,18,19,20,21)
• InChIKey: DNJZFVVVEBKYFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.5721693
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.919016
• LogD (pH = 7.4): -0.14234215
• Log P: 0.95140946
• 摩尔折射率: 98.2898 cm^3
• 极化性: 36.71772 Å^3
• 极化表面积: 132.97 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: 6
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 132.97 Å^2
• 可自由旋转的化学键: 3