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

• ChemBase编号: 752580
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CO)CC2)cc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O4S/c1-14(15-5-3-2-4-6-15)20-26(24,25)18-8-7-17-12-21(19(23)13-22)10-9-16(17)11-18/h2-8,11,14,20,22H,9-10,12-13H2,1H3
• InChIKey: XWJSVTYRCIILQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.105237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3349228
• LogD (pH = 7.4): 1.3341746
• Log P: 1.3349323
• 摩尔折射率: 99.9697 cm^3
• 极化性: 39.18994 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.42
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4