8-(4-methylpyridine-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 760655
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)c1c(ccnc1)C)C2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1cnccc1C
• InChI: InChI=1S/C14H16N4O3/c1-9-2-3-15-6-10(9)14(21)17-4-5-18-11(8-17)13(20)16-7-12(18)19/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,20)
• InChIKey: PXNMFADDUACMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylpyridine-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-(4-methylpyridine-3-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4-methylpyridin-3-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.899705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.597409
• LogD (pH = 7.4): -1.551743
• Log P: -1.5509968
• 摩尔折射率: 74.1251 cm^3
• 极化性: 27.97567 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.66
• LOG S: -2.05
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 1