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

• ChemBase编号: 619009
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)CO)CCc2cc1
• Canonical SMILES: OCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N2O4S/c23-14-20(24)21-11-9-15-7-8-18(12-17(15)13-21)27(25,26)22-10-3-5-16-4-1-2-6-19(16)22/h1-2,4,6-8,12,23H,3,5,9-11,13-14H2
• InChIKey: VXMFYCLZIMHHHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5599759
• LogD (pH = 7.4): 1.5599756
• Log P: 1.5599759
• 摩尔折射率: 103.5232 cm^3
• 极化性: 40.29854 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.18
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2