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

• ChemBase编号: 325733
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O3/c21-14(9-13-15(22)19-16(23)18-13)17-6-8-20-7-5-11-3-1-2-4-12(11)10-20/h1-4,13H,5-10H2,(H,17,21)(H2,18,19,22,23)
• InChIKey: BESIRBRKUPZHIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.541891
• LogD (pH = 7.4): -0.8285154
• Log P: -0.43689296
• 摩尔折射率: 84.2356 cm^3
• 极化性: 32.396145 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.61
• LOG S: -2.3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5