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

• ChemBase编号: 614416
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C23H28N2O3S/c1-23(2,3)22(26)24-14-12-17-10-11-20(15-19(17)16-24)29(27,28)25-13-6-8-18-7-4-5-9-21(18)25/h4-5,7,9-11,15H,6,8,12-14,16H2,1-3H3
• InChIKey: NYYWSWSBVVOQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-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]-2,2-dimethylpropan-1-one
• 别名: 1-{[2-(2,2-dimethylpropanoyl)-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): 4.17676
• LogD (pH = 7.4): 4.17676
• Log P: 4.17676
• 摩尔折射率: 115.5234 cm^3
• 极化性: 45.183304 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: 3.33
• LOG S: -5.05
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2