N-methyl-2-[2-(methylsulfanyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 360465
• 分子式: C17H21N3O3S3
• 平均质量: 411.56194
• 单一同位素质量: 411.07450455
• SMILES: S(=O)(=O)(N(Cc1nccs1)C)c1cc2CN(C(=O)CSC)CCc2cc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O3S3/c1-19(11-16-18-6-8-25-16)26(22,23)15-4-3-13-5-7-20(10-14(13)9-15)17(21)12-24-2/h3-4,6,8-9H,5,7,10-12H2,1-2H3
• InChIKey: ZXPUCFJKGHBQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(methylsulfanyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-methyl-2-[2-(methylsulfanyl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-methyl-2-[(methylthio)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3046298
• LogD (pH = 7.4): 1.304813
• Log P: 1.3048153
• 摩尔折射率: 105.761 cm^3
• 极化性: 41.29818 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.58
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5