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

• ChemBase编号: 602784
• 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)COC)CCc2cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C21H24N2O4S/c1-27-15-21(24)22-12-10-16-8-9-19(13-18(16)14-22)28(25,26)23-11-4-6-17-5-2-3-7-20(17)23/h2-3,5,7-9,13H,4,6,10-12,14-15H2,1H3
• InChIKey: FXERCHFTGPOROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-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-methoxyethanone
• 别名: 1-{[2-(methoxyacetyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.78996
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2031024
• LogD (pH = 7.4): 2.2031024
• Log P: 2.2031024
• 摩尔折射率: 108.2744 cm^3
• 极化性: 42.20694 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.0
• LOG S: -3.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3