3-hydroxy-S-[2-(3-methoxypropanoyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido

• ChemBase编号: 325641
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CCOC)CC2)cc1)NCCC(O)C
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCCC(O)C
• InChI: InChI=1S/C17H26N2O5S/c1-13(20)5-8-18-25(22,23)16-4-3-15-12-19(9-6-14(15)11-16)17(21)7-10-24-2/h3-4,11,13,18,20H,5-10,12H2,1-2H3
• InChIKey: FTEWRYLCKBQSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(3-methoxypropanoyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinolin-6-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-(3-methoxypropanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.129086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13955286
• LogD (pH = 7.4): -0.14026102
• Log P: -0.13954379
• 摩尔折射率: 95.9654 cm^3
• 极化性: 37.704247 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7