8-methyl-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 338275
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1cc3[nH]c(=O)cc(c3cc1)C)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Nc1ccc2c(c1)[nH]c(=O)cc2C
• InChI: InChI=1S/C19H21N5O4/c1-11-7-16(25)21-14-8-12(3-4-13(11)14)20-19(28)23-5-6-24-15(9-23)18(27)22(2)10-17(24)26/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,20,28)(H,21,25)
• InChIKey: MQWYYRQDYWUGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 8-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 8-methyl-N-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.041857
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64625406
• LogD (pH = 7.4): -0.64625496
• Log P: -0.64625406
• 摩尔折射率: 104.102 cm^3
• 极化性: 37.945843 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.6
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 1