2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 708250
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCS(=O)(=O)CC(C)C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C17H26N2O3S/c1-13(2)12-23(21,22)9-8-18-17(20)16-10-14-6-4-5-7-15(14)11-19(16)3/h4-7,13,16H,8-12H2,1-3H3,(H,18,20)
• InChIKey: AEFMWRDFEJOVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(2-methylpropanesulfonyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9910174
• LogD (pH = 7.4): 1.135203
• Log P: 1.1373891
• 摩尔折射率: 92.1877 cm^3
• 极化性: 36.762566 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.66
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6