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

• ChemBase编号: 342921
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1cc2c(CN(C(=O)CCO)CC2)cc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-21(14-16-5-3-2-4-6-16)27(25,26)19-8-7-18-15-22(20(24)10-12-23)11-9-17(18)13-19/h2-8,13,23H,9-12,14-15H2,1H3
• InChIKey: YTCHSQBBYKUKOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3790461
• LogD (pH = 7.4): 1.3790461
• Log P: 1.3790461
• 摩尔折射率: 105.147 cm^3
• 极化性: 41.027485 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5