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

• ChemBase编号: 490384
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)C(C)(C)C)CC2)cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3S/c1-16(17-8-6-5-7-9-17)23-28(26,27)20-11-10-19-15-24(13-12-18(19)14-20)21(25)22(2,3)4/h5-11,14,16,23H,12-13,15H2,1-4H3
• InChIKey: SBKLEOCYXRFKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.951707
• LogD (pH = 7.4): 3.9509594
• Log P: 3.951717
• 摩尔折射率: 111.9699 cm^3
• 极化性: 44.07672 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: 3.72
• LOG S: -5.3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4