2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 786656
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C17H22N4O3/c1-19-9-13-6-4-3-5-12(13)7-14(19)10-20(2)16(23)11-21-15(22)8-18-17(21)24/h3-6,14H,7-11H2,1-2H3,(H,18,24)
• InChIKey: MXLNFAHHLRUFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.201156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5694938
• LogD (pH = 7.4): -0.8325514
• Log P: -0.26537836
• 摩尔折射率: 89.2545 cm^3
• 极化性: 34.303932 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.74
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4