N-benzyl-2-methanesulfonyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 677333
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2CN(S(=O)(=O)C)CCc2cc1
• Canonical SMILES: CN(S(=O)(=O)c1ccc2c(c1)CN(CC2)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-19(13-15-6-4-3-5-7-15)26(23,24)18-9-8-16-10-11-20(25(2,21)22)14-17(16)12-18/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: UQJZIWQWNYRELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-methanesulfonyl-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-benzyl-2-methanesulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-benzyl-N-methyl-2-(methylsulfonyl)-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): 1.4543203
• LogD (pH = 7.4): 1.4543203
• Log P: 1.4543203
• 摩尔折射率: 102.3464 cm^3
• 极化性: 40.83822 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.41
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3