3-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 564536
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H19N5O3/c1-20-6-7-21-8-9-22(10-13(21)16(20)24)17(25)14-15(23)19-12-5-3-2-4-11(12)18-14/h2-5,13H,6-10H2,1H3,(H,19,23)
• InChIKey: KDLGTTGQVKAWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-1H-quinoxalin-2-one
• 别名: 2-methyl-8-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 10.99858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26699674
• LogD (pH = 7.4): -0.16664481
• Log P: -0.16509731
• 摩尔折射率: 93.8917 cm^3
• 极化性: 34.30273 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1