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

• ChemBase编号: 739839
• 分子式: C15H18N4O4S3
• 平均质量: 414.52282
• 单一同位素质量: 414.04901808
• SMILES: S(=O)(=O)(N1Cc2cc(S(=O)(=O)Nc3sc(nn3)C)ccc2CC1)C1CC1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H18N4O4S3/c1-10-16-17-15(24-10)18-25(20,21)14-3-2-11-6-7-19(9-12(11)8-14)26(22,23)13-4-5-13/h2-3,8,13H,4-7,9H2,1H3,(H,17,18)
• InChIKey: OYQYDQLJPHGBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropanesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(cyclopropanesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(cyclopropylsulfonyl)-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: 6.5728703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48534486
• LogD (pH = 7.4): -0.12400396
• Log P: 0.5164333
• 摩尔折射率: 99.3187 cm^3
• 极化性: 38.94873 Å^3
• 极化表面积: 109.33 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: 1
• Log P: 1.22
• LOG S: -3.26
• 极化表面积: 109.33 Å^2
• 可自由旋转的化学键: 3