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

• ChemBase编号: 344577
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-20(2,24-10-9-14-7-5-6-8-15(14)12-24)13-21-17(25)11-16-18(26)23(4)19(27)22(16)3/h5-8,16H,9-13H2,1-4H3,(H,21,25)
• InChIKey: IMKRXHRTSAMDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]acetamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.200176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8962142
• LogD (pH = 7.4): -0.1244235
• Log P: 0.8209753
• 摩尔折射率: 103.086 cm^3
• 极化性: 39.738304 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.29
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5