3-methyl-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}butan-1-one

• ChemBase编号: 428910
• 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)c1cc2c(CN(C(=O)CC(C)C)CC2)cc1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CC(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-15(2)12-19(23)21-7-6-16-13-18(5-4-17(16)14-21)26(24,25)22-10-8-20(3)9-11-22/h4-5,13,15H,6-12,14H2,1-3H3
• InChIKey: GQHDPORHWUMPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{6-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-[6-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• 别名: 2-(3-methylbutanoyl)-6-[(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): 0.88255847
• LogD (pH = 7.4): 1.4964585
• Log P: 1.5140516
• 摩尔折射率: 103.9594 cm^3
• 极化性: 40.818764 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3