2-hydroxy-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}propan-1-one

• ChemBase编号: 324951
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2c(CN(C(=O)C(O)C)CC2)cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(O)C
• InChI: InChI=1S/C17H25N3O4S/c1-13(21)17(22)19-6-5-14-11-16(4-3-15(14)12-19)25(23,24)20-9-7-18(2)8-10-20/h3-4,11,13,21H,5-10,12H2,1-2H3
• InChIKey: RSXIBNJNPPSVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}propan-1-one
• IUPAC传统名: 2-hydroxy-1-[6-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• 别名: 1-[6-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydroisoquinolin-2(1H)-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.473533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7980486
• LogD (pH = 7.4): -0.18414925
• Log P: -0.1665559
• 摩尔折射率: 96.379 cm^3
• 极化性: 37.79136 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 2