2-cyclobutanecarbonyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 503319
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(c1c2CN(C(=O)C3CCC3)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccc2c1CN(CC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H27N3O3S/c1-20-10-12-22(13-11-20)26(24,25)18-7-3-4-15-8-9-21(14-17(15)18)19(23)16-5-2-6-16/h3-4,7,16H,2,5-6,8-14H2,1H3
• InChIKey: DHGXNOXETYLDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutanecarbonyl-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-cyclobutanecarbonyl-8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(cyclobutylcarbonyl)-8-[(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): 0.68746084
• LogD (pH = 7.4): 1.2893473
• Log P: 1.3062928
• 摩尔折射率: 102.1831 cm^3
• 极化性: 40.096333 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: 1.83
• LOG S: -3.52
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2