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

• ChemBase编号: 637854
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc2c(CN(C(=O)CCO)CC2)cc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-15(16-5-3-2-4-6-16)21-27(25,26)19-8-7-18-14-22(20(24)10-12-23)11-9-17(18)13-19/h2-8,13,15,21,23H,9-12,14H2,1H3
• InChIKey: TWPIHCSXANASKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.105366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5719355
• LogD (pH = 7.4): 1.5711876
• Log P: 1.5719451
• 摩尔折射率: 104.6691 cm^3
• 极化性: 41.027233 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.63
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5