2-methoxy-1-{8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

• ChemBase编号: 765083
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1c2CN(C(=O)COC)CCc2ccc1)N1CCN(CC1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-18-8-10-20(11-9-18)25(22,23)16-5-3-4-14-6-7-19(12-15(14)16)17(21)13-24-2/h3-5H,6-13H2,1-2H3
• InChIKey: PFIUXGNCTKOICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-[8-(4-methylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• 别名: 2-(methoxyacetyl)-8-[(4-methylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 19.789465
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71102476
• LogD (pH = 7.4): -0.109139085
• Log P: -0.09219363
• 摩尔折射率: 96.6363 cm^3
• 极化性: 37.86204 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3