6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 519405
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C
• InChI: InChI=1S/C18H22N4O4/c1-10(2)9-21-6-7-22(11(3)17(21)25)18(26)12-4-5-13-14(8-12)20-16(24)15(23)19-13/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: FPQXFFSKLISPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.028772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6895219
• LogD (pH = 7.4): 0.68856525
• Log P: 0.6895341
• 摩尔折射率: 97.7763 cm^3
• 极化性: 35.644966 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3