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

• ChemBase编号: 817037
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(CN(C(=O)C(O)CC)CC2)cc1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCOCC1)O
• InChI: InChI=1S/C17H24N2O5S/c1-2-16(20)17(21)18-6-5-13-11-15(4-3-14(13)12-18)25(22,23)19-7-9-24-10-8-19/h3-4,11,16,20H,2,5-10,12H2,1H3
• InChIKey: YMTMBZYGLYBUGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29034644
• LogD (pH = 7.4): 0.29034576
• Log P: 0.29034647
• 摩尔折射率: 93.9274 cm^3
• 极化性: 36.98945 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.4
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3