2-cyclobutanecarbonyl-7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 843332
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)C3CCC3)CCc2cc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2)C1CCC1
• InChI: InChI=1S/C23H26N2O3S/c26-23(19-6-3-7-19)24-14-12-17-10-11-21(15-20(17)16-24)29(27,28)25-13-4-8-18-5-1-2-9-22(18)25/h1-2,5,9-11,15,19H,3-4,6-8,12-14,16H2
• InChIKey: IKWUVUVKAZVINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-7-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-cyclobutanecarbonyl-7-(3,4-dihydro-2H-quinoline-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 1-{[2-(cyclobutylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6015887
• LogD (pH = 7.4): 3.6015887
• Log P: 3.6015887
• 摩尔折射率: 113.8212 cm^3
• 极化性: 44.45622 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.78
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2