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

• ChemBase编号: 628670
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)CCC1C(=O)NC(=O)N1)C
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C20H24N4O3/c1-12-14(15-6-2-4-13-5-3-11-24(12)18(13)15)9-10-21-17(25)8-7-16-19(26)23-20(27)22-16/h2,4,6,16H,3,5,7-11H2,1H3,(H,21,25)(H2,22,23,26,27)
• InChIKey: MDQFPOYMDUYVKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637906
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2016861
• LogD (pH = 7.4): 1.1992421
• Log P: 1.2017174
• 摩尔折射率: 101.4604 cm^3
• 极化性: 39.559708 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6