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

• ChemBase编号: 441151
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-19(2,3)18(23)21-8-7-15-5-6-17(13-16(15)14-21)26(24,25)22-11-9-20(4)10-12-22/h5-6,13H,7-12,14H2,1-4H3
• InChIKey: FXYSTUIVXOKQKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2517674
• LogD (pH = 7.4): 1.8639643
• Log P: 1.8814644
• 摩尔折射率: 103.8853 cm^3
• 极化性: 40.81878 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2