3-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one

• ChemBase编号: 688496
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CCO)CCc2cc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N2O4S/c24-13-10-21(25)22-12-9-16-7-8-19(14-18(16)15-22)28(26,27)23-11-3-5-17-4-1-2-6-20(17)23/h1-2,4,6-8,14,24H,3,5,9-13,15H2
• InChIKey: JCDCWOXINDKXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC传统名: 1-[7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxypropan-1-one
• 别名: 3-[7-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7969886
• LogD (pH = 7.4): 1.7969886
• Log P: 1.7969886
• 摩尔折射率: 108.2226 cm^3
• 极化性: 42.135582 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: 1.47
• LOG S: -3.38
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3