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

• ChemBase编号: 522421
• 分子式: C20H26N2O3S2
• 平均质量: 406.56204
• 单一同位素质量: 406.1384847
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)C(CC)CC)CC2)cc1)NCc1sccc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1)CC
• InChI: InChI=1S/C20H26N2O3S2/c1-3-15(4-2)20(23)22-10-9-16-12-19(8-7-17(16)14-22)27(24,25)21-13-18-6-5-11-26-18/h5-8,11-12,15,21H,3-4,9-10,13-14H2,1-2H3
• InChIKey: CIIWSYGOYCEQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylbutanoyl)-N-(thiophen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(2-ethylbutanoyl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-(2-ethylbutanoyl)-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): 3.7811365
• LogD (pH = 7.4): 3.7804008
• Log P: 3.7811463
• 摩尔折射率: 109.142 cm^3
• 极化性: 42.74875 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6