3-hydroxy-S-[2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido

• ChemBase编号: 845489
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CC(C)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CC(C)C)O
• InChI: InChI=1S/C18H28N2O4S/c1-13(2)10-18(22)20-9-7-15-4-5-17(11-16(15)12-20)25(23,24)19-8-6-14(3)21/h4-5,11,13-14,19,21H,6-10,12H2,1-3H3
• InChIKey: WZPHDZODFQHABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]butane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1-sulfonamido
• 别名: N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.115105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2296792
• LogD (pH = 7.4): 1.228948
• Log P: 1.2296886
• 摩尔折射率: 98.5891 cm^3
• 极化性: 38.8155 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.36
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6