2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide

• ChemBase编号: 320775
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1c(n2c3c1cccc3CCC2)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1c2cccc3c2n(c1C)CCC3
• InChI: InChI=1S/C19H22N4O3/c1-12-14(15-6-2-4-13-5-3-9-22(12)18(13)15)7-8-20-16(24)11-23-17(25)10-21-19(23)26/h2,4,6H,3,5,7-11H2,1H3,(H,20,24)(H,21,26)
• InChIKey: TXYSMLFBSJSSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.0751705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6877631
• LogD (pH = 7.4): 0.68775415
• Log P: 0.6877632
• 摩尔折射率: 97.1574 cm^3
• 极化性: 37.720802 Å^3
• 极化表面积: 83.44 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: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5