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

• ChemBase编号: 846269
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H26N2O3S/c1-18(2,3)17(21)19-11-8-14-6-7-16(12-15(14)13-19)24(22,23)20-9-4-5-10-20/h6-7,12H,4-5,8-11,13H2,1-3H3
• InChIKey: OJJXTGFUWMKYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-[7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-[7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
• 别名: 2-(2,2-dimethylpropanoyl)-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.440142
• LogD (pH = 7.4): 2.4401422
• Log P: 2.4401422
• 摩尔折射率: 95.3762 cm^3
• 极化性: 37.452057 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: 2.41
• LOG S: -3.81
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2