S-[2-(2,2-dimethylpropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido

• ChemBase编号: 701874
• 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)C(C)(C)C)CCc2cc1)NCCC(O)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C)O
• InChI: InChI=1S/C18H28N2O4S/c1-13(21)7-9-19-25(23,24)16-6-5-14-8-10-20(12-15(14)11-16)17(22)18(2,3)4/h5-6,11,13,19,21H,7-10,12H2,1-4H3
• InChIKey: YEVIXAWIIVDTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[2-(2,2-dimethylpropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• IUPAC传统名: S-[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-hydroxybutane-1-sulfonamido
• 别名: 2-(2,2-dimethylpropanoyl)-N-(3-hydroxybutyl)-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): 1.5970918
• LogD (pH = 7.4): 1.5963608
• Log P: 1.5971014
• 摩尔折射率: 98.515 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5