N-[2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 423123
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H23N5O2/c1-13(25)21-15-4-5-17-14(10-15)2-3-16(22-17)11-23-8-9-24-7-6-20-19(26)18(24)12-23/h2-5,10,18H,6-9,11-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: GAYWUMBZAPRGHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide
• 别名: N-{2-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]quinolin-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.857973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5490584
• LogD (pH = 7.4): -0.046708953
• Log P: 0.17374718
• 摩尔折射率: 99.4927 cm^3
• 极化性: 39.353455 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3