3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one

• ChemBase编号: 462537
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2Cl)CC(C)(C)C
• InChI: InChI=1S/C20H28ClN3O2/c1-20(2,3)13-24-10-8-22-19(26)17(24)11-18(25)23-9-7-15-14(12-23)5-4-6-16(15)21/h4-6,17H,7-13H2,1-3H3,(H,22,26)
• InChIKey: XLHQWBMCHAKDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one
• IUPAC传统名: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(2,2-dimethylpropyl)piperazin-2-one
• 别名: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2,2-dimethylpropyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.611747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77585846
• LogD (pH = 7.4): 2.261464
• Log P: 2.4714334
• 摩尔折射率: 103.8368 cm^3
• 极化性: 40.46373 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -1.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4