2-hydroxy-3-methyl-1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one

• ChemBase编号: 746187
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2c(CN(C(=O)C(C(C)C)O)CC2)cc1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCCC1)O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)17(21)18(22)19-10-7-14-11-16(6-5-15(14)12-19)25(23,24)20-8-3-4-9-20/h5-6,11,13,17,21H,3-4,7-10,12H2,1-2H3
• InChIKey: HNCCMYVSEMHWMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-methyl-1-[6-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]butan-1-one
• IUPAC传统名: 2-hydroxy-3-methyl-1-[6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: 3-methyl-1-oxo-1-[6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 12.9456415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2796172
• LogD (pH = 7.4): 1.279616
• Log P: 1.2796172
• 摩尔折射率: 96.8655 cm^3
• 极化性: 38.095848 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3