2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 849376
• 分子式: C19H24N2O3S2
• 平均质量: 392.53546
• 单一同位素质量: 392.12283464
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(C)(C)C)CC2)cc1)NCc1sccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C19H24N2O3S2/c1-19(2,3)18(22)21-9-8-14-11-17(7-6-15(14)13-21)26(23,24)20-12-16-5-4-10-25-16/h4-7,10-11,20H,8-9,12-13H2,1-3H3
• InChIKey: DKZRSOSHQPUQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-(2-thienylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.112275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4480135
• LogD (pH = 7.4): 3.4472775
• Log P: 3.448023
• 摩尔折射率: 104.441 cm^3
• 极化性: 40.912254 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.67
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4